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

Systemtic Name: methyl 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]carbothioylcarbamoyl]benzoate Openeye Name: methyl 4-[[4-(1,3-benzothiazol-2-yl)piperazine-1-carbothioyl]carbamoyl]benzoate CAS Name: 4-[[[[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(1,3-benzothiazol-2-yl)piperazine-1-carbothioyl]carbamoyl]benzoate Traditional Name: 4-[[4-(1,3-benzothiazol-2-yl)piperazine-1-carbothioyl]carbamoyl]benzoic acid methyl ester Formula: C21H20N4O3S2 MolecularWeight: 440.5385

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)N2CCN(CC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)N2CCN(CC2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H20N4O3S2/c1-28-19(27)15-8-6-14(7-9-15)18(26)23-20(29)24-10-12-25(13-11-24)21-22-16-4-2-3-5-17(16)30-21/h2-9H,10-13H2,1H3,(H,23,26,29)