5-(butylcarbamoylamino)-3-(phenylmethylsulfanyl)-1,2-thiazole-4-carboxylic acid

Systemtic Name: 5-(butylcarbamoylamino)-3-(phenylmethylsulfanyl)-1,2-thiazole-4-carboxylic acid Openeye Name: 3-benzylsulfanyl-5-(butylcarbamoylamino)isothiazole-4-carboxylic acid CAS Name: 5-[[butylamino(oxo)methyl]amino]-3-(phenylmethylthio)-4-isothiazolecarboxylic acid IUPAC Name: 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Traditional Name: 3-(benzylthio)-5-(butylcarbamoylamino)isothiazole-4-carboxylic acid Formula: C16H19N3O3S2 MolecularWeight: 365.47036

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H19N3O3S2/c1-2-3-9-17-16(22)18-13-12(15(20)21)14(19-24-13)23-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,20,21)(H2,17,18,22)