dimethyl 3-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]pyrazol-1-yl]pentanedioate

Systemtic Name: dimethyl 3-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]pyrazol-1-yl]pentanedioate Openeye Name: dimethyl 3-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]pyrazol-1-yl]pentanedioate CAS Name: 3-[4-[[4-(1,3-benzothiazol-2-ylthio)-1-oxobutyl]amino]-1-pyrazolyl]pentanedioic acid dimethyl ester IUPAC Name: dimethyl 3-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]pyrazol-1-yl]pentanedioate Traditional Name: 3-[4-[4-(1,3-benzothiazol-2-ylthio)butanoylamino]pyrazol-1-yl]glutaric acid dimethyl ester Formula: C21H24N4O5S2 MolecularWeight: 476.56906

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(CC(=O)OC)N1C=C(C=N1)NC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

COC(=O)CC(CC(=O)OC)N1C=C(C=N1)NC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H24N4O5S2/c1-29-19(27)10-15(11-20(28)30-2)25-13-14(12-22-25)23-18(26)8-5-9-31-21-24-16-6-3-4-7-17(16)32-21/h3-4,6-7,12-13,15H,5,8-11H2,1-2H3,(H,23,26)