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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=CC=C(O2)C(=O)NC(=S)NC3=CC=CC(=C3C)C(=O)O)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)C2=CC=C(O2)C(=O)NC(=S)NC3=CC=CC(=C3C)C(=O)O)Cl

InChI

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