3-(1,3-benzothiazol-2-yl)-2,2-dicyclohexyl-4-oxidanylidene-4-sulfanyl-butanoic acid

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-2,2-dicyclohexyl-4-oxidanylidene-4-sulfanyl-butanoic acid Openeye Name: 3-(1,3-benzothiazol-2-yl)-2,2-dicyclohexyl-4-oxo-4-sulfanyl-butanoic acid CAS Name: 3-(1,3-benzothiazol-2-yl)-2,2-dicyclohexyl-4-mercapto-4-oxobutanoic acid IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2,2-dicyclohexyl-4-oxo-4-sulfanylbutanoic acid Traditional Name: 3-(1,3-benzothiazol-2-yl)-2,2-dicyclohexyl-4-keto-4-mercapto-butyric acid Formula: C23H29NO3S2 MolecularWeight: 431.61126

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C(C2CCCCC2)(C(C3=NC4=CC=CC=C4S3)C(=O)S)C(=O)O

Isomeric SMILES

C1CCC(CC1)C(C2CCCCC2)(C(C3=NC4=CC=CC=C4S3)C(=O)S)C(=O)O

InChI

InChI=1S/C23H29NO3S2/c25-21(28)19(20-24-17-13-7-8-14-18(17)29-20)23(22(26)27,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h7-8,13-16,19H,1-6,9-12H2,(H,25,28)(H,26,27)