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C95

Summary
Name:4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
Formula:C15 H10 N2 O4 S
Formal charge:0
Formula weight:314.316 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
OpenEye OEToolkits1.5.04-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(C(=O)O)cc2)cc3
SMILES_CANONICALCACTVS3.341OC(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O
SMILESCACTVS3.341OC(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(cc3)C(=O)O)/S1
SMILESOpenEye OEToolkits1.5.0[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)S1
InChIInChI1.03InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
InChIKeyInChI1.03JLRKRQCTYQGDKJ-GHXNOFRVSA-N

221716

PDB entries from 2024-06-26

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