2-{[4-(dimethylamino)phenyl]amino}-4H,9H-naphtho[2,3-d][1,3]thiazole-4,9-dione

• ChemBase ID: 63974
• Molecular Formular: C19H15N3O2S
• Molecular Mass: 349.4063
• Monoisotopic Mass: 349.08849774
• SMILES: CN(C)c1ccc(cc1)Nc1sc2c(n1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: CN(c1ccc(cc1)Nc1nc2c(s1)C(=O)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C19H15N3O2S/c1-22(2)12-9-7-11(8-10-12)20-19-21-15-16(23)13-5-3-4-6-14(13)17(24)18(15)25-19/h3-10H,1-2H3,(H,20,21)
• InChIKey: LEVLQACRDNIMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(dimethylamino)phenyl]amino}-4H,9H-naphtho[2,3-d][1,3]thiazole-4,9-dione
• IUPAC Traditional name: 2-{[4-(dimethylamino)phenyl]amino}naphtho[2,3-d][1,3]thiazole-4,9-dione
• Synonyms: 2-(4-(Dimethylamino)phenylamino)naphtho[2,3-d]thiazole-4,9-dione

Database IDs

• CAS Number: 220333-08-4
• MDL Number: MFCD19443941
• PubChem SID: 162029713
• PubChem CID: 66521682

CALCULATED PROPERTIES

• Acid pKa: 13.642393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7755697
• LogD (pH = 7.4): 4.3141594
• Log P: 4.328008
• Molar Refractivity: 98.1596 cm^3
• Polarizability: 36.65954 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%