3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole

C15H15N2S+ — CID 3612714

IUPAC3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESCN1C(=Cc2cc[n+](C)cc2)Sc2ccccc21
InChIInChI=1S/C15H15N2S/c1-16-9-7-12(8-10-16)11-15-17(2)13-5-3-4-6-14(13)18-15/h3-11H,1-2H3/q+1
InChIKeyAZGHYNKGZARINK-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.05
Rot. Bonds1

About 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole

3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole (PubChem CID 3612714) has the molecular formula C15H15N2S+ and a molecular weight of 255.37 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
PubChem CID3612714
Molecular FormulaC15H15N2S+
Molecular Weight255.37 g/mol
Exact Mass255.10
IUPAC Name3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESCN1C(=Cc2cc[n+](C)cc2)Sc2ccccc21
InChIInChI=1S/C15H15N2S/c1-16-9-7-12(8-10-16)11-15-17(2)13-5-3-4-6-14(13)18-15/h3-11H,1-2H3/q+1
InChIKeyAZGHYNKGZARINK-UHFFFAOYSA-N
XLogP3.05
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole (CID 3612714) is 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole is CN1C(=Cc2cc[n+](C)cc2)Sc2ccccc21.
What is the InChIKey of 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The InChIKey is AZGHYNKGZARINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2S/c1-16-9-7-12(8-10-16)11-15-17(2)13-5-3-4-6-14(13)18-15/h3-11H,1-2H3/q+1.
What are the key properties of 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole has a molecular weight of 255.37 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 3612714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).