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

• ChemBase ID: 63975
• Molecular Formular: C16H9N3O2S
• Molecular Mass: 307.32656
• Monoisotopic Mass: 307.04154754
• SMILES: n1cc(ccc1)Nc1sc2c(n1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: O=C1c2sc(nc2C(=O)c2c1cccc2)Nc1cccnc1
• InChI: InChI=1S/C16H9N3O2S/c20-13-10-5-1-2-6-11(10)14(21)15-12(13)19-16(22-15)18-9-4-3-7-17-8-9/h1-8H,(H,18,19)
• InChIKey: QUTYDAWXPFXSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-3-yl)amino]-4H,9H-naphtho[2,3-d][1,3]thiazole-4,9-dione
• IUPAC Traditional name: 2-(pyridin-3-ylamino)naphtho[2,3-d][1,3]thiazole-4,9-dione
• Synonyms: 2-(Pyridin-3-ylamino)naphtho[2,3-d]thiazole-4,9-dione

Database IDs

• CAS Number: 1313739-00-2
• MDL Number: MFCD19443967
• PubChem SID: 162029714
• PubChem CID: 66521683

CALCULATED PROPERTIES

• Acid pKa: 10.629094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.816265
• LogD (pH = 7.4): 2.99894
• Log P: 3.002292
• Molar Refractivity: 81.5741 cm^3
• Polarizability: 30.955872 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%