1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol

C16H14FNOS — CID 52947599

IUPAC1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol
SMILESCc1cc(C(C)(O)c2nc3ccccc3s2)ccc1F
InChIInChI=1S/C16H14FNOS/c1-10-9-11(7-8-12(10)17)16(2,19)15-18-13-5-3-4-6-14(13)20-15/h3-9,19H,1-2H3
InChIKeyKTBXJVVQKJRIAZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.00
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol

1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol (PubChem CID 52947599) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol
PubChem CID52947599
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol
SMILESCc1cc(C(C)(O)c2nc3ccccc3s2)ccc1F
InChIInChI=1S/C16H14FNOS/c1-10-9-11(7-8-12(10)17)16(2,19)15-18-13-5-3-4-6-14(13)20-15/h3-9,19H,1-2H3
InChIKeyKTBXJVVQKJRIAZ-UHFFFAOYSA-N
XLogP4.00
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol (CID 52947599) is 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol is Cc1cc(C(C)(O)c2nc3ccccc3s2)ccc1F.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol?
The InChIKey is KTBXJVVQKJRIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c1-10-9-11(7-8-12(10)17)16(2,19)15-18-13-5-3-4-6-14(13)20-15/h3-9,19H,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol?
1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol has a molecular weight of 287.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol is sourced from PubChem (CID 52947599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).