methyl 6-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

Systemtic Name: methyl 6-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate Openeye Name: methyl 6-[[2-[2-(3-thienyl)ethylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate CAS Name: 6-[oxo-[[2-[2-(3-thiophenyl)ethylthio]-1,3-benzothiazol-6-yl]amino]methyl]-1-cyclohex-3-enecarboxylic acid methyl ester IUPAC Name: methyl 6-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate Traditional Name: 6-[[2-[2-(3-thienyl)ethylthio]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid methyl ester Formula: C22H22N2O3S3 MolecularWeight: 458.61668

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC=CCC1C(=O)NC2=CC3=C(C=C2)N=C(S3)SCCC4=CSC=C4

Isomeric SMILES

COC(=O)C1CC=CCC1C(=O)NC2=CC3=C(C=C2)N=C(S3)SCCC4=CSC=C4

InChI

InChI=1S/C22H22N2O3S3/c1-27-21(26)17-5-3-2-4-16(17)20(25)23-15-6-7-18-19(12-15)30-22(24-18)29-11-9-14-8-10-28-13-14/h2-3,6-8,10,12-13,16-17H,4-5,9,11H2,1H3,(H,23,25)