2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid

Systemtic Name: 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Openeye Name: 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid CAS Name: 2-[[[2-[(4-carboxyphenyl)methylthio]-1,3-benzothiazol-6-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Traditional Name: 2-[[2-[(4-carboxybenzyl)thio]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Formula: C23H16N2O5S2 MolecularWeight: 464.51354

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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)SCC4=CC=C(C=C4)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC4=CC=C(C=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C23H16N2O5S2/c26-20(16-3-1-2-4-17(16)22(29)30)24-15-9-10-18-19(11-15)32-23(25-18)31-12-13-5-7-14(8-6-13)21(27)28/h1-11H,12H2,(H,24,26)(H,27,28)(H,29,30)