ethyl 2-(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-thiazol-4-yl)acetate

• ChemBase ID: 225980
• 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(CC(=O)OCC)cs1
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C21H22N4O5S/c1-2-30-18(27)10-13-12-31-21(22-13)23-17(26)11-25-15-7-4-3-6-14(15)19(28)24-9-5-8-16(24)20(25)29/h3-4,6-7,12,16H,2,5,8-11H2,1H3,(H,22,23,26)/t16-/m0/s1
• InChIKey: PLHFVCVNUQGRTQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(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-thiazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(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-thiazol-4-yl)acetate

Database IDs

• PubChem SID: 164281890
• PubChem CID: 71691973

CALCULATED PROPERTIES

• Acid pKa: 10.575565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4737222
• LogD (pH = 7.4): 1.4734502
• Log P: 1.473726
• Molar Refractivity: 113.1328 cm^3
• Polarizability: 42.648884 Å^3
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds