AG01DF00

1073612-91-5 | 4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)benzyl]thiazolidin-5-ylidene]methyl]benzoicAcid

AG01DF00

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CAS Number	1073612-91-5
Catalog Number	AG01DF00
Chemical Name	4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)benzyl]thiazolidin-5-ylidene]methyl]benzoicAcid
IUPAC Name	4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
InChI	InChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)/b15-9-
InChI Key	DJTINRHPPGAPLD-DHDCSXOGSA-N
MDL Number	MFCD31619349
Molecular Formula	C19H12F3NO3S2
Molecular Weight	423.4287
SMILES	O=C(O)C1=CC=C(/C=C(SC(N2CC3=CC=CC(C(F)(F)F)=C3)=S)C2=O)C=C1
Synonyms	CY-09, 1073612-91-5, CHEMBL488823, GTPL10057, EX-A2594, CS-8057, HY-103666, 4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)benzyl]thiazolidin-5-ylidene]methyl]benzoicAcid, (Z)-4-((4-Oxo-2-thioxo-3-(3-(trifluoromethyl)benzyl)thiazolidin-5-ylidene)methyl)benzoic acid, 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid,

Complexity	672
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	423.021g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	423.424g/mol
Monoisotopic Mass	423.021g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

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