3-[[5-(3-chloranyl-4-methyl-phenyl)furan-2-yl]carbonylcarbamothioylamino]-4-methyl-benzoic acid

Systemtic Name: 3-[[5-(3-chloranyl-4-methyl-phenyl)furan-2-yl]carbonylcarbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[[5-(3-chloro-4-methyl-phenyl)furan-2-carbonyl]carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[[5-(3-chloro-4-methylphenyl)-2-furanyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[[5-(3-chloro-4-methyl-phenyl)-2-furoyl]thiocarbamoylamino]-4-methyl-benzoic acid Formula: C21H17ClN2O4S MolecularWeight: 428.88868

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC=C(O2)C3=CC(=C(C=C3)C)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC=C(O2)C3=CC(=C(C=C3)C)Cl

InChI

InChI=1S/C21H17ClN2O4S/c1-11-3-5-13(9-15(11)22)17-7-8-18(28-17)19(25)24-21(29)23-16-10-14(20(26)27)6-4-12(16)2/h3-10H,1-2H3,(H,26,27)(H2,23,24,25,29)