2-{[4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-5-propylphenyl)-1H-pyrazol-5-yl]methoxy}acetic acid

• ChemBase ID: 222890
• Molecular Formular: C22H21N3O5S
• Molecular Mass: 439.48424
• Monoisotopic Mass: 439.12019179
• SMILES: c1(c2nc3c(s2)cccc3)c(n[nH]c1COCC(=O)O)c1c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(c(cc1O)O)c1n[nH]c(c1c1nc2c(s1)cccc2)COCC(=O)O
• InChI: InChI=1S/C22H21N3O5S/c1-2-5-12-8-13(17(27)9-16(12)26)21-20(15(24-25-21)10-30-11-19(28)29)22-23-14-6-3-4-7-18(14)31-22/h3-4,6-9,26-27H,2,5,10-11H2,1H3,(H,24,25)(H,28,29)
• InChIKey: BTBWAHXPQOTMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-5-propylphenyl)-1H-pyrazol-5-yl]methoxy}acetic acid
• IUPAC Traditional name: {[4-(1,3-benzothiazol-2-yl)-5-(2,4-dihydroxy-5-propylphenyl)-2H-pyrazol-3-yl]methoxy}acetic acid

Database IDs

• PubChem SID: 164278800
• PubChem CID: 16433135

CALCULATED PROPERTIES

• Molar Refractivity: 126.4161 cm^3
• Polarizability: 47.05191 Å^3
• Polar Surface Area: 128.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 4.0085154
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.0403416
• LogD (pH = 7.4): 1.3678991
• Log P: 4.544691

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds