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A1A5W

Summary
Name:(2S)-(3-oxo-1,2-benzothiazol-2(3H)-yl)(phenyl)acetic acid
Formula:C15 H11 N O3 S
Formal charge:0
Formula weight:285.318 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2S)-(3-oxo-1,2-benzothiazol-2(3H)-yl)(phenyl)acetic acid
OpenEye OEToolkits3.1.0.0(2~{S})-2-(3-oxidanylidene-1,2-benzothiazol-2-yl)-2-phenyl-ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(O)C(N1Sc2ccccc2C1=O)c1ccccc1
InChIInChI1.06InChI=1S/C15H11NO3S/c17-14-11-8-4-5-9-12(11)20-16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)/t13-/m0/s1
InChIKeyInChI1.06RLULBIWQZOAADG-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@@H](N1Sc2ccccc2C1=O)c3ccccc3
SMILESCACTVS3.385OC(=O)[CH](N1Sc2ccccc2C1=O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)[C@@H](C(=O)O)N2C(=O)c3ccccc3S2
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)C(C(=O)O)N2C(=O)c3ccccc3S2

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PDB entries from 2026-04-08

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