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

Systemtic Name: methyl 2-[(3-butoxyphenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-[(3-butoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[[[(3-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-[(3-butoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[(3-butoxybenzoyl)thiocarbamoylamino]-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C21H21N3O4S2 MolecularWeight: 443.53914

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=CC(=C1)C(=O)NC(=S)NC2=NC3=C(S2)C=C(C=C3)C(=O)OC

Isomeric SMILES

CCCCOC1=CC=CC(=C1)C(=O)NC(=S)NC2=NC3=C(S2)C=C(C=C3)C(=O)OC

InChI

InChI=1S/C21H21N3O4S2/c1-3-4-10-28-15-7-5-6-13(11-15)18(25)23-20(29)24-21-22-16-9-8-14(19(26)27-2)12-17(16)30-21/h5-9,11-12H,3-4,10H2,1-2H3,(H2,22,23,24,25,29)