ethyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-1,3-thiazole-4-carboxylate

• ChemBase ID: 226432
• Molecular Formular: C20H20N4O5S
• Molecular Mass: 428.4616
• Monoisotopic Mass: 428.11544076
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C20H20N4O5S/c1-2-29-19(28)13-11-30-20(21-13)22-16(25)10-24-14-7-4-3-6-12(14)17(26)23-9-5-8-15(23)18(24)27/h3-4,6-7,11,15H,2,5,8-10H2,1H3,(H,21,22,25)/t15-/m0/s1
• InChIKey: DQNJWKHMAOLXIS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164282342
• PubChem CID: 71692374

CALCULATED PROPERTIES

• Acid pKa: 10.534645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4935567
• LogD (pH = 7.4): 1.4932575
• Log P: 1.4935607
• Molar Refractivity: 109.0814 cm^3
• Polarizability: 40.820114 Å^3
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds