butyl 2-[2-(3-methylphenoxy)ethanoylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate

Systemtic Name: butyl 2-[2-(3-methylphenoxy)ethanoylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate Openeye Name: butyl 2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[[[2-(3-methylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]-1,3-benzothiazole-6-carboxylic acid butyl ester IUPAC Name: butyl 2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[[2-(3-methylphenoxy)acetyl]thiocarbamoylamino]-1,3-benzothiazole-6-carboxylic acid butyl ester Formula: C22H23N3O4S2 MolecularWeight: 457.56572

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)COC3=CC=CC(=C3)C

Isomeric SMILES

CCCCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)COC3=CC=CC(=C3)C

InChI

InChI=1S/C22H23N3O4S2/c1-3-4-10-28-20(27)15-8-9-17-18(12-15)31-22(23-17)25-21(30)24-19(26)13-29-16-7-5-6-14(2)11-16/h5-9,11-12H,3-4,10,13H2,1-2H3,(H2,23,24,25,26,30)