2-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chloranyl-phenoxy]-5-chloranyl-benzenesulfonic acid

Systemtic Name: 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chloranyl-phenoxy]-5-chloranyl-benzenesulfonic acid Openeye Name: 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chloro-phenoxy]-5-chloro-benzenesulfonic acid CAS Name: 2-[4-[[(4-acetamidoanilino)-sulfanylidenemethyl]amino]-2-chlorophenoxy]-5-chlorobenzenesulfonic acid IUPAC Name: 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenoxy]-5-chlorobenzenesulfonic acid Traditional Name: 2-[4-[(4-acetamidophenyl)thiocarbamoylamino]-2-chloro-phenoxy]-5-chloro-besylic acid Formula: C21H17Cl2N3O5S2 MolecularWeight: 526.41278

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)S(=O)(=O)O)Cl

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C21H17Cl2N3O5S2/c1-12(27)24-14-3-5-15(6-4-14)25-21(32)26-16-7-9-18(17(23)11-16)31-19-8-2-13(22)10-20(19)33(28,29)30/h2-11H,1H3,(H,24,27)(H2,25,26,32)(H,28,29,30)