2-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-phenyl]carbamoyl]benzoic acid

Systemtic Name: 2-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-phenyl]carbamoyl]benzoic acid Openeye Name: 2-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-phenyl]carbamoyl]benzoic acid CAS Name: 2-[[3-(1,3-benzothiazol-2-ylthio)-5-nitroanilino]-oxomethyl]benzoic acid IUPAC Name: 2-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]carbamoyl]benzoic acid Traditional Name: 2-[[3-(1,3-benzothiazol-2-ylthio)-5-nitro-phenyl]carbamoyl]benzoic acid Formula: C21H13N3O5S2 MolecularWeight: 451.47502

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NC2=CC(=CC(=C2)SC3=NC4=CC=CC=C4S3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC(=CC(=C2)SC3=NC4=CC=CC=C4S3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C21H13N3O5S2/c25-19(15-5-1-2-6-16(15)20(26)27)22-12-9-13(24(28)29)11-14(10-12)30-21-23-17-7-3-4-8-18(17)31-21/h1-11H,(H,22,25)(H,26,27)