(1S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(1,3-thiazol-2-yl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

• ChemBase ID: 218928
• Molecular Formular: C21H19N3O5S
• Molecular Mass: 425.45766
• Monoisotopic Mass: 425.10454172
• SMILES: N12C(=O)[C@@H]3[C@@]4([C@@H]1[C@@H](C(=O)C[C@@H]2c1occc1)C)O[C@@H]([C@H]3C(=O)Nc1nccs1)C=C4
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@H]1C(=O)N1[C@H]3[C@H](C)C(=O)C[C@@H]1c1ccco1)O2)Nc1nccs1
• InChI: InChI=1S/C21H19N3O5S/c1-10-12(25)9-11(13-3-2-7-28-13)24-17(10)21-5-4-14(29-21)15(16(21)19(24)27)18(26)23-20-22-6-8-30-20/h2-8,10-11,14-17H,9H2,1H3,(H,22,23,26)/t10-,11-,14-,15-,16-,17+,21+/m1/s1
• InChIKey: OACAZKAYRUIRND-FJFXXXFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(1,3-thiazol-2-yl)-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide
• IUPAC Traditional name: (1S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(1,3-thiazol-2-yl)-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide

Database IDs

• PubChem SID: 164274838
• PubChem CID: 52193367

CALCULATED PROPERTIES

• Acid pKa: 10.703775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3630736
• LogD (pH = 7.4): 1.3628722
• Log P: 1.3630772
• Molar Refractivity: 106.3043 cm^3
• Polarizability: 40.529358 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds