ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-[(2-methylthiazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[(2-methyl-4-thiazolyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-[(2-methylthiazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C20H26N4O2S2 MolecularWeight: 418.57604

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CSC(=N3)C

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CSC(=N3)C

InChI

InChI=1S/C20H26N4O2S2/c1-3-26-19(25)17-7-4-5-8-18(17)22-20(27)24-10-6-9-23(11-12-24)13-16-14-28-15(2)21-16/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,27)