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

C15H15IN2S — CID 24761362

IUPAC(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cccc[n+]2C)Sc2ccccc21.[I-]
InChIInChI=1S/C15H15N2S.HI/c1-16-10-6-5-7-12(16)11-15-17(2)13-8-3-4-9-14(13)18-15;/h3-11H,1-2H3;1H/q+1;/p-1
InChIKeyYHCPMDOLCUKZMD-UHFFFAOYSA-M
MW382.27 g/mol
LogP0.06
Rot. Bonds1

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

(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (PubChem CID 24761362) has the molecular formula C15H15IN2S and a molecular weight of 382.27 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
PubChem CID24761362
Molecular FormulaC15H15IN2S
Molecular Weight382.27 g/mol
Exact Mass382.00
IUPAC Name(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cccc[n+]2C)Sc2ccccc21.[I-]
InChIInChI=1S/C15H15N2S.HI/c1-16-10-6-5-7-12(16)11-15-17(2)13-8-3-4-9-14(13)18-15;/h3-11H,1-2H3;1H/q+1;/p-1
InChIKeyYHCPMDOLCUKZMD-UHFFFAOYSA-M
XLogP0.06
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (CID 24761362) is (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is CN1/C(=C/c2cccc[n+]2C)Sc2ccccc21.[I-].
What is the InChIKey of (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The InChIKey is YHCPMDOLCUKZMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N2S.HI/c1-16-10-6-5-7-12(16)11-15-17(2)13-8-3-4-9-14(13)18-15;/h3-11H,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide has a molecular weight of 382.27 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 24761362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).