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

Systemtic Name: butyl 2-[(3-iodanylphenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate Openeye Name: butyl 2-[(3-iodobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[[[(3-iodophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-1,3-benzothiazole-6-carboxylic acid butyl ester IUPAC Name: butyl 2-[(3-iodobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[(3-iodobenzoyl)thiocarbamoylamino]-1,3-benzothiazole-6-carboxylic acid butyl ester Formula: C20H18IN3O3S2 MolecularWeight: 539.40969

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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=C3)I

Isomeric SMILES

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

InChI

InChI=1S/C20H18IN3O3S2/c1-2-3-9-27-18(26)13-7-8-15-16(11-13)29-20(22-15)24-19(28)23-17(25)12-5-4-6-14(21)10-12/h4-8,10-11H,2-3,9H2,1H3,(H2,22,23,24,25,28)