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

• ChemBase ID: 226008
• 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(c(s1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C20H20N4O5S/c1-11-16(19(28)29-2)22-20(30-11)21-15(25)10-24-13-7-4-3-6-12(13)17(26)23-9-5-8-14(23)18(24)27/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,21,22,25)/t14-/m0/s1
• InChIKey: QWJJRAWGCIXVSC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-5-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-5-methyl-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164281918
• PubChem CID: 71691998

CALCULATED PROPERTIES

• Acid pKa: 10.626646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7826103
• LogD (pH = 7.4): 1.7823682
• Log P: 1.7826135
• Molar Refractivity: 109.3891 cm^3
• Polarizability: 40.744858 Å^3
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds