3-[(4-chlorophenyl)methylsulfanyl]-5-(2,2-dimethylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

Systemtic Name: 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,2-dimethylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Openeye Name: 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,2-dimethylpropylcarbamoylamino)isothiazole-4-carboxylic acid CAS Name: 3-[(4-chlorophenyl)methylthio]-5-[[(2,2-dimethylpropylamino)-oxomethyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,2-dimethylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Traditional Name: 3-[(4-chlorobenzyl)thio]-5-(neopentylcarbamoylamino)isothiazole-4-carboxylic acid Formula: C17H20ClN3O3S2 MolecularWeight: 413.942

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CNC(=O)NC1=C(C(=NS1)SCC2=CC=C(C=C2)Cl)C(=O)O

Isomeric SMILES

CC(C)(C)CNC(=O)NC1=C(C(=NS1)SCC2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C17H20ClN3O3S2/c1-17(2,3)9-19-16(24)20-13-12(15(22)23)14(21-26-13)25-8-10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,22,23)(H2,19,20,24)