AG0036GD

82159-09-9 | 2-[(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

AG0036GD

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CAS Number	82159-09-9
Catalog Number	AG0036GD(AGN-PC-0ULJGA)
Chemical Name	2-[(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
IUPAC Name	2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
InChI	InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
InChI Key	CHNUOJQWGUIOLD-NFZZJPOKSA-N
MDL Number	MFCD00865484
Molecular Formula	C15H13NO3S2
Molecular Weight	319.3986
SMILES	CC(C=C/1C(N(C(S1)=S)CC(=O)O)=O)=C/C1=CC=CC=C1
UNII	424DV0807X
Synonyms	3-carboxymethyl-5-(methyl-3-phenylpropenylidene)rhodanine, epalrestat, ONO 2, ONO 2235, ONO-2, ONO-2235, epalrestat, 82159-09-9, Kinedak, Epalrestatum, Ono 2235, Ono-2235, Epalrestat [INN], Epalrestatum [Latin], ONO-2, 2-((z)-5-((e)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid, ONO 2, UNII-424DV0807X, C15H13NO3S2, CHEMBL56337, 5-((1Z,2E)-2-Methyl-3-phenylpropenylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid, CHEBI:31539, 5-((Z,E)-beta-Methylcinnamylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid, 424DV0807X, {(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid, 3-Thiazolidineacetic acid, 5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo-, (E,E)-, {5-[(E)-2-Methyl-3-phenyl-prop-2-en-(Z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid, (E,E)-2-[5-(2-Methyl-3-phenyl-prop-2-enylidene)-4-oxo-2-sulfanylidene-thiazo lidin-3-yl]acetic acid, Kinedak (TN), NCGC00164613-01, epalrestat(kinedak), 2-[5-((2E)-2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3 -yl]acetic acid, EN300-00728, 3-carboxymethyl-5-(methyl-3-phenylpropenylidene)rhodanine, e)-(e, Epalrestat (JP17/INN), AC1LU7S3, akos bbs-00007767, SCHEMBL49049, MLS000806985, otava-bb bb7211260020, [5-(2-Methyl-3-phenyl-allylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid, CHNUOJQWGUIOLD-NFZZJPOKSA-N, REGID_for_CID_1549120, HMS2747M09, BB_SC-09906, BCP04572, EBD24300, ZINC1533688, BBL029067, BDBM50049730, MFCD00865484, s2035, SBB015450, STK337187, AKOS000274207, API0002559, BCP9000649, CS-2417, SB17386, 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid, AJ-26822, AS-13345, BR-47571, H951, HY-66009, SMR000414799, BCP0726000053, AB0013381, AB2000440, LS-151103, E0906, ST24021618, ST50054938, SW219826-1, D01688, S-2360, AB00647195_06, 159E099, I01-1929, 2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid, 3-thiazolidineaceticacid,5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo, 5-((1z,2e)-2-methyl-3-phenylpropenylidene)-4-oxo-2-thioxo-3-thiazolidineacet, (5-[(e)-2-methyl-3-phenyl-prop-2-en-(z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid 82159-, {(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid, 2-[(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid, Sorbistat, null, Eabeth, Aldorin (TN), Epalrestat (JAN/INN), D03KOZ, D0T6NN, C15-H13-N-O3-S2, ACN-048228, CID1549120, B1743, A11674, C038131, 2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid, 5-[(E,E)-beta-methylcinnamylidene]-4-oxo-2-thioxo-3-thiazolidineacetic acid, (5Z)-5-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]-4-oxo-2-thioxo-3-thiazolidineacetic Acid,

Complexity	519
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Exact Mass	319.034g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	319.393g/mol
Monoisotopic Mass	319.034g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

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