AG000BOK

1161233-85-7 | 4H-1,3-Benzothiazin-4-one, 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-

AG000BOK

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CAS Number	1161233-85-7
Catalog Number	AG000BOK(AGN-PC-0P8L66)
Chemical Name	4H-1,3-Benzothiazin-4-one, 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-
IUPAC Name	2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
InChI	InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChI Key	GTUIRORNXIOHQR-VIFPVBQESA-N
MDL Number	MFCD17215196
Molecular Formula	C17H16F3N3O5S
Molecular Weight	431.3862
SMILES	C[C@@H]1OC2(OC1)CCN(CC2)C=2SC1=C(C(N2)=O)C=C(C=C1[N+](=O)[O-])C(F)(F)F
UNII	G55ZH52P57
Synonyms	2-(2-methyl-1,4-dioxa-8-azaspiro(4.5)dec-8-yl)-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one, BTZ 043, BTZ038, BTZ043, BTZ043, 1161233-85-7, BTZ-043, UNII-G55ZH52P57, SCHEMBL2488829, BTZ 043, G55ZH52P57, MMV676603, BTZ-10526043, (S)-2-(2-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, S1097_Selleck, PBTZ 169, CHEMBL1822872, KS-00000TSA, DTXSID80151286, BCPP000312, BTZ-043;BTZ 043, EX-A1012, MFCD17215196, ZINC43208590, AKOS030526000, BCP9000457, CS-5635, SB22928, BTZ 10526043, HY-13579, BTZ043 - BTZ038 - BTZ044, [2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]azinic acid, 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one, 4H-1,3-Benzothiazin-4-one, 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-, GTUIRORNXIOHQR-VIFPVBQESA-N, 957217-65-1,

Complexity	720
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	431.076g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	431.386g/mol
Monoisotopic Mass	431.076g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	122A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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