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

Systemtic Name: methyl 6-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylate Openeye Name: methyl 6-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylate CAS Name: 6-[[[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]amino]-oxomethyl]-1-cyclohex-3-enecarboxylic acid methyl ester IUPAC Name: methyl 6-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylate Traditional Name: 6-[[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid methyl ester Formula: C23H26N2O3S2 MolecularWeight: 442.59414

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Descriptors Computed from Structure

Canonical SMILES:

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3CC=CCC3C(=O)OC

Isomeric SMILES

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3CC=CCC3C(=O)OC

InChI

InChI=1S/C23H26N2O3S2/c1-3-4-5-6-9-14-29-23-25-19-13-12-16(15-20(19)30-23)24-21(26)17-10-7-8-11-18(17)22(27)28-2/h7-8,12-13,15,17-18H,3-4,9-11,14H2,1-2H3,(H,24,26)