butyl 2-[(2-methylphenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate

Systemtic Name: butyl 2-[(2-methylphenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate Openeye Name: butyl 2-[(2-methylbenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[[[(2-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-1,3-benzothiazole-6-carboxylic acid butyl ester IUPAC Name: butyl 2-[(2-methylbenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate Traditional Name: 2-(o-toluoylthiocarbamoylamino)-1,3-benzothiazole-6-carboxylic acid butyl ester Formula: C21H21N3O3S2 MolecularWeight: 427.53974

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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=CC=C3C

Isomeric SMILES

CCCCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=CC=CC=C3C

InChI

InChI=1S/C21H21N3O3S2/c1-3-4-11-27-19(26)14-9-10-16-17(12-14)29-21(22-16)24-20(28)23-18(25)15-8-6-5-7-13(15)2/h5-10,12H,3-4,11H2,1-2H3,(H2,22,23,24,25,28)