2-chloranyl-4-[[5-(3,4-dimethylphenyl)furan-2-yl]carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 2-chloranyl-4-[[5-(3,4-dimethylphenyl)furan-2-yl]carbonylcarbamothioylamino]benzoic acid Openeye Name: 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid CAS Name: 2-chloro-4-[[[[[5-(3,4-dimethylphenyl)-2-furanyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid Traditional Name: 2-chloro-4-[[5-(3,4-dimethylphenyl)-2-furoyl]thiocarbamoylamino]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(=C(C=C3)C(=O)O)Cl)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=CC=C(O2)C(=O)NC(=S)NC3=CC(=C(C=C3)C(=O)O)Cl)C

InChI

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