2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

C13H13FN2S — CID 146077227

IUPAC2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC1CCc2nc(-c3ccc(F)nc3)sc2C1
InChIInChI=1S/C13H13FN2S/c1-8-2-4-10-11(6-8)17-13(16-10)9-3-5-12(14)15-7-9/h3,5,7-8H,2,4,6H2,1H3
InChIKeyHMRFBZVJHHSYOC-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.47
Rot. Bonds1

About 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 146077227) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID146077227
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC1CCc2nc(-c3ccc(F)nc3)sc2C1
InChIInChI=1S/C13H13FN2S/c1-8-2-4-10-11(6-8)17-13(16-10)9-3-5-12(14)15-7-9/h3,5,7-8H,2,4,6H2,1H3
InChIKeyHMRFBZVJHHSYOC-UHFFFAOYSA-N
XLogP3.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 146077227) is 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is CC1CCc2nc(-c3ccc(F)nc3)sc2C1.
What is the InChIKey of 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is HMRFBZVJHHSYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-8-2-4-10-11(6-8)17-13(16-10)9-3-5-12(14)15-7-9/h3,5,7-8H,2,4,6H2,1H3.
What are the key properties of 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 248.33 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3-pyridinyl)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 146077227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).