5-(butylcarbamoylamino)-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid

Systemtic Name: 5-(butylcarbamoylamino)-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid Openeye Name: 5-(butylcarbamoylamino)-3-(p-tolylmethylsulfanyl)isothiazole-4-carboxylic acid CAS Name: 5-[[butylamino(oxo)methyl]amino]-3-[(4-methylphenyl)methylthio]-4-isothiazolecarboxylic acid IUPAC Name: 5-(butylcarbamoylamino)-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid Traditional Name: 5-(butylcarbamoylamino)-3-[(4-methylbenzyl)thio]isothiazole-4-carboxylic acid Formula: C17H21N3O3S2 MolecularWeight: 379.49694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)NC1=C(C(=NS1)SCC2=CC=C(C=C2)C)C(=O)O

Isomeric SMILES

CCCCNC(=O)NC1=C(C(=NS1)SCC2=CC=C(C=C2)C)C(=O)O

InChI

InChI=1S/C17H21N3O3S2/c1-3-4-9-18-17(23)19-14-13(16(21)22)15(20-25-14)24-10-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,21,22)(H2,18,19,23)