(6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole

C16H15N2O2S+ — CID 53233192

IUPAC(6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCN1/C(=C\c2cc[n+](C)cc2)Sc2cc3c(cc21)OCO3
InChIInChI=1S/C16H15N2O2S/c1-17-5-3-11(4-6-17)7-16-18(2)12-8-13-14(20-10-19-13)9-15(12)21-16/h3-9H,10H2,1-2H3/q+1
InChIKeyALJRLYRAYHUFET-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.78
Rot. Bonds1

About (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole

(6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole (PubChem CID 53233192) has the molecular formula C16H15N2O2S+ and a molecular weight of 299.38 g/mol. Its IUPAC name is (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name(6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
PubChem CID53233192
Molecular FormulaC16H15N2O2S+
Molecular Weight299.38 g/mol
Exact Mass299.08
IUPAC Name(6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCN1/C(=C\c2cc[n+](C)cc2)Sc2cc3c(cc21)OCO3
InChIInChI=1S/C16H15N2O2S/c1-17-5-3-11(4-6-17)7-16-18(2)12-8-13-14(20-10-19-13)9-15(12)21-16/h3-9H,10H2,1-2H3/q+1
InChIKeyALJRLYRAYHUFET-UHFFFAOYSA-N
XLogP2.78
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole with MolForge

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

Launch Full Analysis

Related Compounds

7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 75984173
7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate
CID 158428537
7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 1179729
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine
CID 176596581
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 123201299
3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 71230453
6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide
CID 50741825
(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole
CID 134116067
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 58081994
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide
CID 134101046

Frequently Asked Questions

What is the IUPAC name of (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The IUPAC name of (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole (CID 53233192) is (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole.
What is the SMILES notation for (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The canonical SMILES for (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole is CN1/C(=C\c2cc[n+](C)cc2)Sc2cc3c(cc21)OCO3.
What is the InChIKey of (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The InChIKey is ALJRLYRAYHUFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2O2S/c1-17-5-3-11(4-6-17)7-16-18(2)12-8-13-14(20-10-19-13)9-15(12)21-16/h3-9H,10H2,1-2H3/q+1.
What are the key properties of (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
(6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole has a molecular weight of 299.38 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole is sourced from PubChem (CID 53233192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).