ethyl 8-oxo-3-phenyl-5H,6H,7H,8H-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate

• ChemBase ID: 115326
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: c1(sc2=NC(=O)CCCn2c1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2=NC(=O)CCCn2c1c1ccccc1
• InChI: InChI=1S/C16H16N2O3S/c1-2-21-15(20)14-13(11-7-4-3-5-8-11)18-10-6-9-12(19)17-16(18)22-14/h3-5,7-8H,2,6,9-10H2,1H3
• InChIKey: RVJIHCZWAJKZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-oxo-3-phenyl-5H,6H,7H,8H-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate
• IUPAC Traditional name: ethyl 8-oxo-3-phenyl-5H,6H,7H-[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate
• Synonyms: ethyl 8-oxo-3-phenyl-5,6,7,8-tetrahydro[1,3]thiazolo[3,2-a][1,3]diazepine-2-carboxylate

Database IDs

• MDL Number: MFCD10090623
• PubChem SID: 162100214
• PubChem CID: 20994642

CALCULATED PROPERTIES

• Acid pKa: 19.18943
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9816929
• LogD (pH = 7.4): 1.9816929
• Log P: 1.9816929
• Molar Refractivity: 86.9572 cm^3
• Polarizability: 32.929592 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.97

Product Information

• Purity: 95+%