4-[[4-aminocarbonyl-5-(butylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanyl-methyl]benzoic acid

Systemtic Name: 4-[[4-aminocarbonyl-5-(butylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanyl-methyl]benzoic acid Openeye Name: 4-[[5-(butylcarbamoylamino)-4-carbamoyl-isothiazol-3-yl]-sulfanyl-methyl]benzoic acid CAS Name: 4-[[5-[[butylamino(oxo)methyl]amino]-4-carbamoyl-3-isothiazolyl]-mercaptomethyl]benzoic acid IUPAC Name: 4-[[5-(butylcarbamoylamino)-4-carbamoyl-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid Traditional Name: 4-[[5-(butylcarbamoylamino)-4-carbamoyl-isothiazol-3-yl]-mercapto-methyl]benzoic acid Formula: C17H20N4O4S2 MolecularWeight: 408.4951

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)NC1=C(C(=NS1)C(C2=CC=C(C=C2)C(=O)O)S)C(=O)N

Isomeric SMILES

CCCCNC(=O)NC1=C(C(=NS1)C(C2=CC=C(C=C2)C(=O)O)S)C(=O)N

InChI

InChI=1S/C17H20N4O4S2/c1-2-3-8-19-17(25)20-15-11(14(18)22)12(21-27-15)13(26)9-4-6-10(7-5-9)16(23)24/h4-7,13,26H,2-3,8H2,1H3,(H2,18,22)(H,23,24)(H2,19,20,25)