1-[(3-hydroxyphenyl)methyl]-3-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]urea

• ChemBase ID: 312989
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c1nccc(c1)c1nc(sc1)NC(=O)NCc1cccc(c1)O
• Canonical SMILES: O=C(Nc1scc(n1)c1ccncc1)NCc1cccc(c1)O
• InChI: InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
• InChIKey: GDVRVPIXWXOKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-hydroxyphenyl)methyl]-3-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]urea
• IUPAC Traditional name: 1-[(3-hydroxyphenyl)methyl]-3-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]urea
• Synonyms: RKI-1447

Database IDs

• CAS Number: 1342278-01-6

CALCULATED PROPERTIES

• Acid pKa: 9.38877
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6707692
• LogD (pH = 7.4): 2.675919
• Log P: 2.6804407
• Molar Refractivity: 88.3769 cm^3
• Polarizability: 34.378284 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: ROCK

Product Information

• Salt Data: Free Base