4-oxidanylidene-2-[4-[(phenylmethyl)amino]-1,3-benzothiazol-2-yl]-4-sulfanyl-butanoic acid

Systemtic Name: 4-oxidanylidene-2-[4-[(phenylmethyl)amino]-1,3-benzothiazol-2-yl]-4-sulfanyl-butanoic acid Openeye Name: 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]-4-oxo-4-sulfanyl-butanoic acid CAS Name: 4-mercapto-4-oxo-2-[4-[(phenylmethyl)amino]-1,3-benzothiazol-2-yl]butanoic acid IUPAC Name: 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]-4-oxo-4-sulfanylbutanoic acid Traditional Name: 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]-4-keto-4-mercapto-butyric acid Formula: C18H16N2O3S2 MolecularWeight: 372.46124

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C3C(=CC=C2)SC(=N3)C(CC(=O)S)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C3C(=CC=C2)SC(=N3)C(CC(=O)S)C(=O)O

InChI

InChI=1S/C18H16N2O3S2/c21-15(24)9-12(18(22)23)17-20-16-13(7-4-8-14(16)25-17)19-10-11-5-2-1-3-6-11/h1-8,12,19H,9-10H2,(H,21,24)(H,22,23)