2-[(4-fluorophenyl)amino]-4H,9H-naphtho[2,3-d][1,3]thiazole-4,9-dione

• ChemBase ID: 63973
• Molecular Formular: C17H9FN2O2S
• Molecular Mass: 324.3289632
• Monoisotopic Mass: 324.03687676
• SMILES: Fc1ccc(cc1)Nc1sc2c(n1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: Fc1ccc(cc1)Nc1nc2c(s1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C17H9FN2O2S/c18-9-5-7-10(8-6-9)19-17-20-13-14(21)11-3-1-2-4-12(11)15(22)16(13)23-17/h1-8H,(H,19,20)
• InChIKey: BEZQFBVXOONKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)amino]-4H,9H-naphtho[2,3-d][1,3]thiazole-4,9-dione
• IUPAC Traditional name: 2-[(4-fluorophenyl)amino]naphtho[2,3-d][1,3]thiazole-4,9-dione
• Synonyms: 2-(4-Fluorophenylamino)naphtho[2,3-d]thiazole-4,9-dione

Database IDs

• CAS Number: 220333-06-2
• MDL Number: MFCD19443953
• PubChem SID: 162029712
• PubChem CID: 66521675

CALCULATED PROPERTIES

• Acid pKa: 12.348064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.362665
• LogD (pH = 7.4): 4.3626614
• Log P: 4.362666
• Molar Refractivity: 83.9474 cm^3
• Polarizability: 31.539457 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%