5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol

C17H14FNOS — CID 139641696

IUPAC5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol
SMILESCc1ccc(C2CC2c2nc3cc(F)ccc3s2)cc1O
InChIInChI=1S/C17H14FNOS/c1-9-2-3-10(6-15(9)20)12-8-13(12)17-19-14-7-11(18)4-5-16(14)21-17/h2-7,12-13,20H,8H2,1H3
InChIKeyXPJYTBFWLNFRRS-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.72
Rot. Bonds2

About 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol

5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol (PubChem CID 139641696) has the molecular formula C17H14FNOS and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol.

Molecular Properties

Compound Name5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol
PubChem CID139641696
Molecular FormulaC17H14FNOS
Molecular Weight299.37 g/mol
Exact Mass299.08
IUPAC Name5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol
SMILESCc1ccc(C2CC2c2nc3cc(F)ccc3s2)cc1O
InChIInChI=1S/C17H14FNOS/c1-9-2-3-10(6-15(9)20)12-8-13(12)17-19-14-7-11(18)4-5-16(14)21-17/h2-7,12-13,20H,8H2,1H3
InChIKeyXPJYTBFWLNFRRS-UHFFFAOYSA-N
XLogP4.72
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-methylphenol
CID 2774616
2-(8-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-1,3-benzothiazole
CID 70116443
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenol
CID 136750939
2-(4-ethylpiperidin-2-yl)-5-fluoro-1,3-benzothiazole
CID 114429809
2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid
CID 173228470
2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
CID 103429906
5-fluoro-N-(4-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43306938
5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole
CID 166186321
(2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154807
N-(2,5-difluoro-4-methylphenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 103586604
5-fluoro-2-methylphenol;oxolan-3-ol
CID 144854815
5-fluoro-1,3-benzothiazole-2-sulfonamide
CID 178107830

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol?
The IUPAC name of 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol (CID 139641696) is 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol.
What is the SMILES notation for 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol?
The canonical SMILES for 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol is Cc1ccc(C2CC2c2nc3cc(F)ccc3s2)cc1O.
What is the InChIKey of 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol?
The InChIKey is XPJYTBFWLNFRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNOS/c1-9-2-3-10(6-15(9)20)12-8-13(12)17-19-14-7-11(18)4-5-16(14)21-17/h2-7,12-13,20H,8H2,1H3.
What are the key properties of 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol?
5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol has a molecular weight of 299.37 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopropyl]-2-methylphenol is sourced from PubChem (CID 139641696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).