2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol

C13H10FN2OS+ — CID 137108150

IUPAC2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol
SMILESC[n+]1ccc(-c2nc3ccc(O)cc3s2)cc1F
InChIInChI=1S/C13H9FN2OS/c1-16-5-4-8(6-12(16)14)13-15-10-3-2-9(17)7-11(10)18-13/h2-7H,1H3/p+1
InChIKeyAUCAIHONWVXBFR-UHFFFAOYSA-O
MW261.30 g/mol
LogP2.63
Rot. Bonds1

About 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol

2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol (PubChem CID 137108150) has the molecular formula C13H10FN2OS+ and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol
PubChem CID137108150
Molecular FormulaC13H10FN2OS+
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol
SMILESC[n+]1ccc(-c2nc3ccc(O)cc3s2)cc1F
InChIInChI=1S/C13H9FN2OS/c1-16-5-4-8(6-12(16)14)13-15-10-3-2-9(17)7-11(10)18-13/h2-7H,1H3/p+1
InChIKeyAUCAIHONWVXBFR-UHFFFAOYSA-O
XLogP2.63
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol?
The IUPAC name of 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol (CID 137108150) is 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol is C[n+]1ccc(-c2nc3ccc(O)cc3s2)cc1F.
What is the InChIKey of 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol?
The InChIKey is AUCAIHONWVXBFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H9FN2OS/c1-16-5-4-8(6-12(16)14)13-15-10-3-2-9(17)7-11(10)18-13/h2-7H,1H3/p+1.
What are the key properties of 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol?
2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol has a molecular weight of 261.30 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-1-methylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-ol is sourced from PubChem (CID 137108150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).