butyl 2-[(3-chloranyl-4-methyl-phenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate

Systemtic Name: butyl 2-[(3-chloranyl-4-methyl-phenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate Openeye Name: butyl 2-[(3-chloro-4-methyl-benzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[[[(3-chloro-4-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-1,3-benzothiazole-6-carboxylic acid butyl ester IUPAC Name: butyl 2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[(3-chloro-4-methyl-benzoyl)thiocarbamoylamino]-1,3-benzothiazole-6-carboxylic acid butyl ester Formula: C21H20ClN3O3S2 MolecularWeight: 461.9848

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=CC(=C(C=C3)C)Cl

Isomeric SMILES

CCCCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=CC(=C(C=C3)C)Cl

InChI

InChI=1S/C21H20ClN3O3S2/c1-3-4-9-28-19(27)14-7-8-16-17(11-14)30-21(23-16)25-20(29)24-18(26)13-6-5-12(2)15(22)10-13/h5-8,10-11H,3-4,9H2,1-2H3,(H2,23,24,25,26,29)