ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-1,3-thiazole-4-carboxylate

• ChemBase ID: 224993
• Molecular Formular: C16H22N4O4S2
• Molecular Mass: 398.50028
• Monoisotopic Mass: 398.1082472
• SMILES: c1(nc(NC(=O)CCCC[C@H]2[C@H]3NC(=O)N[C@H]3CS2)sc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H22N4O4S2/c1-2-24-14(22)10-8-26-16(18-10)19-12(21)6-4-3-5-11-13-9(7-25-11)17-15(23)20-13/h8-9,11,13H,2-7H2,1H3,(H2,17,20,23)(H,18,19,21)/t9-,11-,13-/m0/s1
• InChIKey: BPLGHZKCDZFELH-GAFUQQFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164280903
• PubChem CID: 52905550

CALCULATED PROPERTIES

• Acid pKa: 10.722186
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6429011
• LogD (pH = 7.4): 1.6427072
• Log P: 1.6429036
• Molar Refractivity: 99.4118 cm^3
• Polarizability: 38.129055 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds