ethyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 226039
• Molecular Formular: C21H22N4O5S
• Molecular Mass: 442.48818
• Monoisotopic Mass: 442.13109082
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(c(s1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C21H22N4O5S/c1-3-30-20(29)17-12(2)22-21(31-17)23-16(26)11-25-14-8-5-4-7-13(14)18(27)24-10-6-9-15(24)19(25)28/h4-5,7-8,15H,3,6,9-11H2,1-2H3,(H,22,23,26)/t15-/m0/s1
• InChIKey: OZZRMCNEIYOHLR-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}-4-methyl-1,3-thiazole-5-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}-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• PubChem SID: 164281949
• PubChem CID: 71692023

CALCULATED PROPERTIES

• Acid pKa: 10.438934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5715151
• LogD (pH = 7.4): 1.5711423
• Log P: 1.57152
• Molar Refractivity: 113.829 cm^3
• Polarizability: 42.569153 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