4-[[6-[(2-carboxycyclohexyl)carbonylamino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[6-[(2-carboxycyclohexyl)carbonylamino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[6-[(2-carboxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[6-[[(2-carboxycyclohexyl)-oxomethyl]amino]-1,3-benzothiazol-2-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[6-[(2-carboxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[6-[(2-carboxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]thio]methyl]benzoic acid Formula: C23H22N2O5S2 MolecularWeight: 470.56118

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC4=CC=C(C=C4)C(=O)O)C(=O)O

Isomeric SMILES

C1CCC(C(C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC4=CC=C(C=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C23H22N2O5S2/c26-20(16-3-1-2-4-17(16)22(29)30)24-15-9-10-18-19(11-15)32-23(25-18)31-12-13-5-7-14(8-6-13)21(27)28/h5-11,16-17H,1-4,12H2,(H,24,26)(H,27,28)(H,29,30)