3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-4H-chromen-4-one

• ChemBase ID: 192801
• Molecular Formular: C19H15NO3S
• Molecular Mass: 337.3923
• Monoisotopic Mass: 337.07726435
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1)cc(c(c2)CCC)O
• Canonical SMILES: CCCc1cc2c(cc1O)occ(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H15NO3S/c1-2-5-11-8-12-16(9-15(11)21)23-10-13(18(12)22)19-20-14-6-3-4-7-17(14)24-19/h3-4,6-10,21H,2,5H2,1H3
• InChIKey: XUODZRDJDWJEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propylchromen-4-one

Database IDs

• PubChem SID: 164248711
• PubChem CID: 5417037

CALCULATED PROPERTIES

• Acid pKa: 6.679863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9267316
• LogD (pH = 7.4): 4.173546
• Log P: 4.9543324
• Molar Refractivity: 92.5122 cm^3
• Polarizability: 36.622265 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds