ethyl 4-[[3-imidazol-1-ylpropyl-[(5-methylfuran-2-yl)methyl]carbamothioyl]amino]benzoate

Systemtic Name: ethyl 4-[[3-imidazol-1-ylpropyl-[(5-methylfuran-2-yl)methyl]carbamothioyl]amino]benzoate Openeye Name: ethyl 4-[[3-imidazol-1-ylpropyl-[(5-methyl-2-furyl)methyl]carbamothioyl]amino]benzoate CAS Name: 4-[[[3-(1-imidazolyl)propyl-[(5-methyl-2-furanyl)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3-imidazol-1-ylpropyl-[(5-methylfuran-2-yl)methyl]carbamothioyl]amino]benzoate Traditional Name: 4-[[3-imidazol-1-ylpropyl-[(5-methyl-2-furyl)methyl]thiocarbamoyl]amino]benzoic acid ethyl ester Formula: C22H26N4O3S MolecularWeight: 426.53184

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCCN2C=CN=C2)CC3=CC=C(O3)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCCN2C=CN=C2)CC3=CC=C(O3)C

InChI

InChI=1S/C22H26N4O3S/c1-3-28-21(27)18-6-8-19(9-7-18)24-22(30)26(15-20-10-5-17(2)29-20)13-4-12-25-14-11-23-16-25/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,24,30)