methyl 4-[[5-[(4-chloranylpyrazol-1-yl)methyl]furan-2-yl]carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-[[5-[(4-chloranylpyrazol-1-yl)methyl]furan-2-yl]carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]carbamothioylamino]benzoate CAS Name: 4-[[[[[5-[(4-chloro-1-pyrazolyl)methyl]-2-furanyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]carbamothioylamino]benzoate Traditional Name: 4-[[5-[(4-chloropyrazol-1-yl)methyl]-2-furoyl]thiocarbamoylamino]benzoic acid methyl ester Formula: C18H15ClN4O4S MolecularWeight: 418.8541

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)CN3C=C(C=N3)Cl

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)CN3C=C(C=N3)Cl

InChI

InChI=1S/C18H15ClN4O4S/c1-26-17(25)11-2-4-13(5-3-11)21-18(28)22-16(24)15-7-6-14(27-15)10-23-9-12(19)8-20-23/h2-9H,10H2,1H3,(H2,21,22,24,28)