2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol

C23H20FNOS — CID 138712139

IUPAC2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
SMILESCCCCc1cc(-c2ccc(F)cc2)c2nc(-c3ccccc3O)sc2c1
InChIInChI=1S/C23H20FNOS/c1-2-3-6-15-13-19(16-9-11-17(24)12-10-16)22-21(14-15)27-23(25-22)18-7-4-5-8-20(18)26/h4-5,7-14,26H,2-3,6H2,1H3
InChIKeyHQXQEYBEBWXOAU-UHFFFAOYSA-N
MW377.48 g/mol
LogP6.82
Rot. Bonds5

About 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol

2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol (PubChem CID 138712139) has the molecular formula C23H20FNOS and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
PubChem CID138712139
Molecular FormulaC23H20FNOS
Molecular Weight377.48 g/mol
Exact Mass377.12
IUPAC Name2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
SMILESCCCCc1cc(-c2ccc(F)cc2)c2nc(-c3ccccc3O)sc2c1
InChIInChI=1S/C23H20FNOS/c1-2-3-6-15-13-19(16-9-11-17(24)12-10-16)22-21(14-15)27-23(25-22)18-7-4-5-8-20(18)26/h4-5,7-14,26H,2-3,6H2,1H3
InChIKeyHQXQEYBEBWXOAU-UHFFFAOYSA-N
XLogP6.82
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
2-(4-Amino-3-methylphenyl)-6-hydroxybenzothiazole
CID 396812
5-Fluoro-2-(3-hydroxyphenyl)benzothiazole
CID 404991
6-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 404998
5-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 405006
Alpha-(4-(6-methyl-2-benzothiazolyl)phenylimino)-O-cresol
CID 320585
1-(1,3-Benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol
CID 52947599
4-(1,3-Benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol
CID 135971347
4-(1,3-Benzothiazol-2-yl)-2-(piperidin-1-ylmethyl)phenol
CID 136049441
4-[(4-Fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol
CID 162674642
2-{[(4,6-Dimethyl-1,3-benzothiazol-2-yl)amino]methyl}phenol
CID 17271274
4-(6-Methyl-2-benzothiazolyl)phenol
CID 348697

Frequently Asked Questions

What is the IUPAC name of 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol (CID 138712139) is 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol is CCCCc1cc(-c2ccc(F)cc2)c2nc(-c3ccccc3O)sc2c1.
What is the InChIKey of 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol?
The InChIKey is HQXQEYBEBWXOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNOS/c1-2-3-6-15-13-19(16-9-11-17(24)12-10-16)22-21(14-15)27-23(25-22)18-7-4-5-8-20(18)26/h4-5,7-14,26H,2-3,6H2,1H3.
What are the key properties of 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol?
2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol has a molecular weight of 377.48 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-butyl-4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 138712139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).