2-[[2-(cyanomethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid

Systemtic Name: 2-[[2-(cyanomethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Openeye Name: 2-[[2-(cyanomethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid CAS Name: 2-[[[2-(cyanomethylthio)-1,3-benzothiazol-6-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-(cyanomethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Traditional Name: 2-[[2-(cyanomethylthio)-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Formula: C17H11N3O3S2 MolecularWeight: 369.41754

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC#N)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC#N)C(=O)O

InChI

InChI=1S/C17H11N3O3S2/c18-7-8-24-17-20-13-6-5-10(9-14(13)25-17)19-15(21)11-3-1-2-4-12(11)16(22)23/h1-6,9H,8H2,(H,19,21)(H,22,23)