2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole

C27H25N2OS+ — CID 2314244

IUPAC2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole
SMILESCOc1ccccc1-[n+]1c(C)cc(C=C2Sc3ccc4ccccc4c3N2C)cc1C
InChIInChI=1S/C27H25N2OS/c1-18-15-20(16-19(2)29(18)23-11-7-8-12-24(23)30-4)17-26-28(3)27-22-10-6-5-9-21(22)13-14-25(27)31-26/h5-17H,1-4H3/q+1
InChIKeyUBDIMWQLWXAINT-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.28
Rot. Bonds3

About 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole

2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole (PubChem CID 2314244) has the molecular formula C27H25N2OS+ and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole
PubChem CID2314244
Molecular FormulaC27H25N2OS+
Molecular Weight425.58 g/mol
Exact Mass425.17
IUPAC Name2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole
SMILESCOc1ccccc1-[n+]1c(C)cc(C=C2Sc3ccc4ccccc4c3N2C)cc1C
InChIInChI=1S/C27H25N2OS/c1-18-15-20(16-19(2)29(18)23-11-7-8-12-24(23)30-4)17-26-28(3)27-22-10-6-5-9-21(22)13-14-25(27)31-26/h5-17H,1-4H3/q+1
InChIKeyUBDIMWQLWXAINT-UHFFFAOYSA-N
XLogP6.28
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole?
The IUPAC name of 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole (CID 2314244) is 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole is COc1ccccc1-[n+]1c(C)cc(C=C2Sc3ccc4ccccc4c3N2C)cc1C.
What is the InChIKey of 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole?
The InChIKey is UBDIMWQLWXAINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2OS/c1-18-15-20(16-19(2)29(18)23-11-7-8-12-24(23)30-4)17-26-28(3)27-22-10-6-5-9-21(22)13-14-25(27)31-26/h5-17H,1-4H3/q+1.
What are the key properties of 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole?
2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole has a molecular weight of 425.58 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole is sourced from PubChem (CID 2314244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).