AG019FUL

97519-39-6 | (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

AG019FUL

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CAS Number	97519-39-6
Catalog Number	AG019FUL(AGN-PC-0W76T2)
Chemical Name	(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Name	(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI	InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1
InChI Key	UNJFKXSSGBWRBZ-BJCIPQKHSA-N
MDL Number	MFCD00864918
Molecular Formula	C15H14N4O6S2
Molecular Weight	410.4249
NSC Number	758925
SMILES	O=C(C(N12)=CCS[C@]2([H])[C@H](NC(/C(C3=CSC(N)=N3)=CCC(O)=O)=O)C1=O)O
UNII	IW71N46B4Y
Synonyms	7-(2-(2-amino-4-thiazolyl)-4-carboxy-2-butenoylamino)-3-cephem-4-carboxylic acid, 7432 S, 7432-S, Cedax, ceftibuten, SCH 39720, SCH-39720, SCH39720, ceftibuten, 97519-39-6, Cedax, Ceftibuteno, Ceftibutenum, Ceftibutene, cis-Ceftibutin, Sch 39720, Cephalosporin 7432-S, UNII-IW71N46B4Y, Cephem, Sch-39720, 7432-S, Antibiotic 7432S, CHEBI:3510, IW71N46B4Y, S 7432, Isocef, MFCD00864918, Ceftibuten hydrate, Ceftibutene [INN-French], Ceftibutenum [INN-Latin], CETB, Ceftibuteno [INN-Spanish], (+)-(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Ceftibuten [USAN:INN:BAN], Ceprifran, Ceftem, cis-ceftibuten, Keimax, NCGC00095137-01, Ceftibuten, 95%, AC1NQZPP, Ceftibuten (USAN/INN), Spectrum5_001558, CHEMBL1605, DSSTox_CID_25925, DSSTox_RID_81227, DSSTox_GSID_45925, SCHEMBL37054, BSPBio_002733, SPECTRUM1505207, DTXSID4045925, HMS1922L17, HMS2093K18, HMS3715P10, Pharmakon1600-01505207, (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-butenyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-, HY-B0698, ZINC3871967, Tox21_111446, BDBM50370586, CC0255, CCG-39440, NSC758925, AKOS005146205, AKOS015854930, CS-2939, DB01415, NSC-758925, NCGC00178501-01, SC-27736, SBI-0206740.P001, CAS-97519-39-6, C08117, D00922, AB01563048_01, 519C396, Ceftibuten, Antibiotic for Culture Media Use Only, SR-05000001989, SR-05000001989-1, I14-31895, (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-5-hydroxy-5-oxopent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid, Cedex, CEFTIBUTEN DIHYDRATE, Ceftibuten [USAN:BAN:INN], C15H14N4O6S2, SCH39720, C15-H14-N4-O6-S2, CID5282242, C3391, 7432 S, C-2550, C054360, D000077722, 7-(2-(2-amino-4-thiazolyl)-4-carboxy-2-butenoylamino)-3-cephem-4-carboxylic acid, 7-beta-[(Z)-2-(2-aminothiazol-4-yl)-4-carboxy-2-butenoylamino]-3-cephem-4-carboxylic acid,

Complexity	755
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Exact Mass	410.035g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	410.419g/mol
Monoisotopic Mass	410.035g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	217A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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