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

C15H15N2S+ — CID 24761363

IUPAC(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCN1/C(=C/c2cccc[n+]2C)Sc2ccccc21
InChIInChI=1S/C15H15N2S/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/q+1
InChIKeyOJYHXHANFBNVHK-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.05
Rot. Bonds1

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

(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 24761363) has the molecular formula C15H15N2S+ and a molecular weight of 255.37 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
PubChem CID24761363
Molecular FormulaC15H15N2S+
Molecular Weight255.37 g/mol
Exact Mass255.10
IUPAC Name(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCN1/C(=C/c2cccc[n+]2C)Sc2ccccc21
InChIInChI=1S/C15H15N2S/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/q+1
InChIKeyOJYHXHANFBNVHK-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': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Mkt-077
CID 6444403
2-(2-Pyridinyl)benzothiazole
CID 12856
Benzothiazolium, 3-ethyl-, iodide (1:1)
CID 10017139
2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-ethylpyridinium
CID 24761605
Pyridinium, 1-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate
CID 6448588
3-(Phenylsulfanyl)pyridine
CID 3813610
1-(2-Hydroxy-ethyl)-2-(3-methyl-3H-benzothiazol-2-ylidenemethyl)-pyridinium
CID 24747118
2-(Pyridin-2-ylsulfanylmethyl)-1,3-benzothiazole
CID 2417513
(4H-Benzo[b]pyrrolo[1,2-d][1,4]thiazin-1-ylmethyl)-dimethyl-amine
CID 10705478
2-((3-Ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-oxothiazolidin-2-ylidene)methyl)-1-methylpyridin-1-ium chloride
CID 10895023
1-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]pyridinium
CID 24761362
(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
CID 72547045

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 24761363) is (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole is CN1/C(=C/c2cccc[n+]2C)Sc2ccccc21.
What is the InChIKey of (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The InChIKey is OJYHXHANFBNVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2S/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/q+1.
What are the key properties of (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-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 (2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 24761363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).