methyl 4-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]carbothioylcarbamoyl]benzoate

Systemtic Name: methyl 4-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]carbothioylcarbamoyl]benzoate Openeye Name: methyl 4-[[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]carbamoyl]benzoate CAS Name: 4-[[[[4-(1,3-benzothiazol-2-yl)-1-piperidinyl]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]carbamoyl]benzoate Traditional Name: 4-[[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]carbamoyl]benzoic acid methyl ester Formula: C22H21N3O3S2 MolecularWeight: 439.55044

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)N2CCC(CC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)N2CCC(CC2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H21N3O3S2/c1-28-21(27)16-8-6-14(7-9-16)19(26)24-22(29)25-12-10-15(11-13-25)20-23-17-4-2-3-5-18(17)30-20/h2-9,15H,10-13H2,1H3,(H,24,26,29)