ethyl 4-[4-azanyl-5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate

Systemtic Name: ethyl 4-[4-azanyl-5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate Openeye Name: ethyl 4-[4-amino-5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-thioxo-thiazol-3-yl]benzoate CAS Name: 4-[4-amino-5-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]-2-sulfanylidene-3-thiazolyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-amino-5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate Traditional Name: 4-[4-amino-5-(piperonylcarbamoyl)-2-thioxo-4-thiazolin-3-yl]benzoic acid ethyl ester Formula: C21H19N3O5S2 MolecularWeight: 457.52266

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)N2C(=C(SC2=S)C(=O)NCC3=CC4=C(C=C3)OCO4)N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)N2C(=C(SC2=S)C(=O)NCC3=CC4=C(C=C3)OCO4)N

InChI

InChI=1S/C21H19N3O5S2/c1-2-27-20(26)13-4-6-14(7-5-13)24-18(22)17(31-21(24)30)19(25)23-10-12-3-8-15-16(9-12)29-11-28-15/h3-9H,2,10-11,22H2,1H3,(H,23,25)