2-phenyl-4,5-dihydro-1,3-thiazole-4,5-dione

• ChemBase ID: 107798
• Molecular Formular: C9H5NO2S
• Molecular Mass: 191.2065
• Monoisotopic Mass: 191.00409941
• SMILES: O=C1SC(=NC1=O)c1ccccc1
• Canonical SMILES: O=C1N=C(SC1=O)c1ccccc1
• InChI: InChI=1S/C9H5NO2S/c11-7-9(12)13-8(10-7)6-4-2-1-3-5-6/h1-5H
• InChIKey: XQULAKWKTMKGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4,5-dihydro-1,3-thiazole-4,5-dione
• IUPAC Traditional name: 2-phenyl-1,3-thiazole-4,5-dione
• Synonyms: 2-PHENYLTHIAZOLINE-4,5-DIONE

Database IDs

• PubChem SID: 162106086
• PubChem CID: 2748808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9503903
• LogD (pH = 7.4): 1.9503903
• Log P: 1.9503903
• Molar Refractivity: 49.77 cm^3
• Polarizability: 19.116653 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205069

MP Biomedicals Rare Chemical collection