AG00IBL5

66309-69-1 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, dihydrochloride, (6R,7R)-

AG00IBL5

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CAS Number	66309-69-1
Catalog Number	AG00IBL5(AGN-PC-0TK7BK)
Chemical Name	5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, dihydrochloride, (6R,7R)-
EC Number	266-312-6
IUPAC Name	(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
InChI	InChI=1S/C18H23N9O4S3.2ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);2*1H/t12-,15-;;/m1../s1
InChI Key	BWRRTAXZCKVRON-DGPOFWGLSA-N
MDL Number	MFCD20488053
Molecular Formula	C18H25Cl2N9O4S3
Molecular Weight	598.5500
SMILES	O=C(C(N12)=C(CSC3=NN=NN3CCN(C)C)CS[C@]2([H])[C@H](NC(CC4=CSC(N)=N4)=O)C1=O)O.Cl.Cl
UNII	H7V12WDZ93
Synonyms	Abbott 48999, Abbott-48999, Abbott48999, Cefotiam, Cefotiam Hydrochloride, Ceradolan, CGP 14221 E, CGP-14221-E, CGP14221E, Haloapor, Halospor, Hydrochloride, Cefotiam, SCE 963, SCE-963, SCE963, CEFOTIAM HYDROCHLORIDE, Cefotiam dihydrochloride, 66309-69-1, Halospor, Pansporin, Pansporine, Spizef, Cefotiam (hydrochloride), Pansporin Ampullen, Ceradon, Abbott 48999, UNII-H7V12WDZ93, SCE 963, EINECS 266-312-6, Abbott-48999, H7V12WDZ93, C18H23N9O4S3.2HCl, CGP-14221/E, 7(R)-(2-(2-Amino-4-thiazolyl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid dihydrochloride, (6R,7R)-7-(2-(2-Amino-4-thiazolyl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid dihydrochloride, Cefotiam 2HCl, SCE-963, (6R-trans)-7-(2-(2-Aminothiazol-4-yl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid dihydrochloride, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl)-amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)-thio)methyl)-8-oxo-, hydrochloride, (6R-trans)-, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, dihydrochloride, (6R-trans)-, Pansporin (TN), Cefotiam hydrochloride [USAN:JAN], AK175920, Ceradon (TN), cefotiam-hydrochloride, Cefotiam hydrochloride [USAN:USP:JAN], AC1L2IZ9, SCHEMBL193845, SCHEMBL11450011, CHEBI:31374, HY-B0734A, Cefotiam hydrochloride (JP17/USP), MFCD01682052, AKOS025310655, AC-1538, AT-7068, CS-4846, DS-9089, AN-38488, BC678233, H723, LS-149971, D01819, 309C691, (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(2-dimethylaminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride, (6R,7R)-7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride, (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-,dihydrochloride, (6R-trans)-, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, dihydrochloride, (6R,7R)-, 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid dihydrochloride, Cefotiam hcl, cefotiam, SCE-963 dihydrochloride, C18H23N9O4S3.2ClH, CID47896, C18-H23-N9-O4-S3.2Cl-H, 61622-34-2, (6R-trans)-7-[2-(2-aminothiazol-4-yl)acetamido]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride, CTM,

Complexity	848
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	597.057g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	598.537g/mol
Monoisotopic Mass	597.057g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	251A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H319
Packing Group
Precautionary statements	P305+P351+P338
UN Code

Certificate of Analysis

Lot Number