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

• ChemBase ID: 224803
• Molecular Formular: C17H24N4O4S2
• Molecular Mass: 412.52686
• Monoisotopic Mass: 412.12389727
• SMILES: c1(nc(CC(=O)OCC)cs1)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H24N4O4S2/c1-2-25-14(23)7-10-8-27-17(18-10)20-13(22)6-4-3-5-12-15-11(9-26-12)19-16(24)21-15/h8,11-12,15H,2-7,9H2,1H3,(H,18,20,22)(H2,19,21,24)/t11-,12-,15-/m0/s1
• InChIKey: JGBCTMBSUIQSPW-HUBLWGQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280713
• PubChem CID: 52716347

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.768086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6230664
• LogD (pH = 7.4): 1.6228923
• Log P: 1.6230689
• Molar Refractivity: 103.4632 cm^3
• Polarizability: 39.957222 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 10

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds