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

Systemtic Name: 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Openeye Name: 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid CAS Name: 2-[[[2-[(2-cyanophenyl)methylthio]-1,3-benzothiazol-6-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Traditional Name: 2-[[2-[(2-cyanobenzyl)thio]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Formula: C23H15N3O3S2 MolecularWeight: 445.5135

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CSC2=NC3=C(S2)C=C(C=C3)NC(=O)C4=CC=CC=C4C(=O)O)C#N

Isomeric SMILES

C1=CC=C(C(=C1)CSC2=NC3=C(S2)C=C(C=C3)NC(=O)C4=CC=CC=C4C(=O)O)C#N

InChI

InChI=1S/C23H15N3O3S2/c24-12-14-5-1-2-6-15(14)13-30-23-26-19-10-9-16(11-20(19)31-23)25-21(27)17-7-3-4-8-18(17)22(28)29/h1-11H,13H2,(H,25,27)(H,28,29)