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

Systemtic Name: 2-[[2-(1-oxidanyl-1-oxidanylidene-propan-2-yl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Openeye Name: 2-[[2-(2-hydroxy-1-methyl-2-oxo-ethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid CAS Name: 2-[[[2-[(1-hydroxy-1-oxopropan-2-yl)thio]-1,3-benzothiazol-6-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-(1-hydroxy-1-oxopropan-2-yl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Traditional Name: 2-[[2-[(2-hydroxy-2-keto-1-methyl-ethyl)thio]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Formula: C18H14N2O5S2 MolecularWeight: 402.44416

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)SC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CC(C(=O)O)SC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C18H14N2O5S2/c1-9(16(22)23)26-18-20-13-7-6-10(8-14(13)27-18)19-15(21)11-4-2-3-5-12(11)17(24)25/h2-9H,1H3,(H,19,21)(H,22,23)(H,24,25)