2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide

C14H13IN2S — CID 2832004

IUPAC2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide
SMILESCC[n+]1cccc(-c2nc3ccccc3s2)c1.[I-]
InChIInChI=1S/C14H13N2S.HI/c1-2-16-9-5-6-11(10-16)14-15-12-7-3-4-8-13(12)17-14;/h3-10H,2H2,1H3;1H/q+1;/p-1
InChIKeyKAODKTNGUPKESL-UHFFFAOYSA-M
MW368.24 g/mol
LogP0.27
Rot. Bonds2

About 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide

2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide (PubChem CID 2832004) has the molecular formula C14H13IN2S and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide.

Molecular Properties

Compound Name2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide
PubChem CID2832004
Molecular FormulaC14H13IN2S
Molecular Weight368.24 g/mol
Exact Mass367.98
IUPAC Name2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide
SMILESCC[n+]1cccc(-c2nc3ccccc3s2)c1.[I-]
InChIInChI=1S/C14H13N2S.HI/c1-2-16-9-5-6-11(10-16)14-15-12-7-3-4-8-13(12)17-14;/h3-10H,2H2,1H3;1H/q+1;/p-1
InChIKeyKAODKTNGUPKESL-UHFFFAOYSA-M
XLogP0.27
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide?
The IUPAC name of 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide (CID 2832004) is 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide.
What is the SMILES notation for 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide?
The canonical SMILES for 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide is CC[n+]1cccc(-c2nc3ccccc3s2)c1.[I-].
What is the InChIKey of 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide?
The InChIKey is KAODKTNGUPKESL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N2S.HI/c1-2-16-9-5-6-11(10-16)14-15-12-7-3-4-8-13(12)17-14;/h3-10H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide?
2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide has a molecular weight of 368.24 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzothiazole iodide is sourced from PubChem (CID 2832004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).