methyl 2-[(3,5-diethoxyphenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 2-[(3,5-diethoxyphenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-[(3,5-diethoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[[[(3,5-diethoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-[(3,5-diethoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[(3,5-diethoxybenzoyl)thiocarbamoylamino]-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C21H21N3O5S2 MolecularWeight: 459.53854

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC(=C1)C(=O)NC(=S)NC2=NC3=C(S2)C=C(C=C3)C(=O)OC)OCC

Isomeric SMILES

CCOC1=CC(=CC(=C1)C(=O)NC(=S)NC2=NC3=C(S2)C=C(C=C3)C(=O)OC)OCC

InChI

InChI=1S/C21H21N3O5S2/c1-4-28-14-8-13(9-15(11-14)29-5-2)18(25)23-20(30)24-21-22-16-7-6-12(19(26)27-3)10-17(16)31-21/h6-11H,4-5H2,1-3H3,(H2,22,23,24,25,30)