3-hexylsulfanyl-5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

Systemtic Name: 3-hexylsulfanyl-5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylic acid Openeye Name: 3-hexylsulfanyl-5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]isothiazole-4-carboxylic acid CAS Name: 3-(hexylthio)-5-[[[2-(1H-imidazol-5-yl)ethylamino]-oxomethyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-hexylsulfanyl-5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylic acid Traditional Name: 3-(hexylthio)-5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]isothiazole-4-carboxylic acid Formula: C16H23N5O3S2 MolecularWeight: 397.51552

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NSC(=C1C(=O)O)NC(=O)NCCC2=CN=CN2

Isomeric SMILES

CCCCCCSC1=NSC(=C1C(=O)O)NC(=O)NCCC2=CN=CN2

InChI

InChI=1S/C16H23N5O3S2/c1-2-3-4-5-8-25-14-12(15(22)23)13(26-21-14)20-16(24)18-7-6-11-9-17-10-19-11/h9-10H,2-8H2,1H3,(H,17,19)(H,22,23)(H2,18,20,24)