2-[[2-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid

Systemtic Name: 2-[[2-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Openeye Name: 2-[[2-(2-amino-2-oxo-ethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid CAS Name: 2-[[[2-[(2-amino-2-oxoethyl)thio]-1,3-benzothiazol-6-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Traditional Name: 2-[[2-[(2-amino-2-keto-ethyl)thio]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Formula: C17H13N3O4S2 MolecularWeight: 387.43282

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H13N3O4S2/c18-14(21)8-25-17-20-12-6-5-9(7-13(12)26-17)19-15(22)10-3-1-2-4-11(10)16(23)24/h1-7H,8H2,(H2,18,21)(H,19,22)(H,23,24)