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

Systemtic Name: 2-[[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Openeye Name: 2-[[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid CAS Name: 2-[[[2-[(4-nitrophenyl)methylthio]-1,3-benzothiazol-6-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Traditional Name: 2-[[2-[(4-nitrobenzyl)thio]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Formula: C22H15N3O5S2 MolecularWeight: 465.5016

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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)[N+](=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)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C22H15N3O5S2/c26-20(16-3-1-2-4-17(16)21(27)28)23-14-7-10-18-19(11-14)32-22(24-18)31-12-13-5-8-15(9-6-13)25(29)30/h1-11H,12H2,(H,23,26)(H,27,28)