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

C19H24N2OPS+ — CID 71230453

IUPAC3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESC[n+]1ccc(C=C2Sc3ccccc3N2CCCP(C)(C)=O)cc1
InChIInChI=1S/C19H24N2OPS/c1-20-12-9-16(10-13-20)15-19-21(11-6-14-23(2,3)22)17-7-4-5-8-18(17)24-19/h4-5,7-10,12-13,15H,6,11,14H2,1-3H3/q+1
InChIKeyWXIWIFWYGAXYBM-UHFFFAOYSA-N
MW359.46 g/mol
LogP4.43
Rot. Bonds5

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

3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole (PubChem CID 71230453) has the molecular formula C19H24N2OPS+ and a molecular weight of 359.46 g/mol. Its IUPAC name is 3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
PubChem CID71230453
Molecular FormulaC19H24N2OPS+
Molecular Weight359.46 g/mol
Exact Mass359.13
IUPAC Name3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESC[n+]1ccc(C=C2Sc3ccccc3N2CCCP(C)(C)=O)cc1
InChIInChI=1S/C19H24N2OPS/c1-20-12-9-16(10-13-20)15-19-21(11-6-14-23(2,3)22)17-7-4-5-8-18(17)24-19/h4-5,7-10,12-13,15H,6,11,14H2,1-3H3/q+1
InChIKeyWXIWIFWYGAXYBM-UHFFFAOYSA-N
XLogP4.43
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide
CID 157457778
2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine
CID 76645057
(2E,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 162657450
3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
CID 45379288
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
CID 134124052
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477
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-phenothiazin-10-ylpropan-1-amine
CID 11079240
2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid
CID 118199230

Frequently Asked Questions

What is the IUPAC name of 3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of 3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole (CID 71230453) is 3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for 3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole is C[n+]1ccc(C=C2Sc3ccccc3N2CCCP(C)(C)=O)cc1.
What is the InChIKey of 3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The InChIKey is WXIWIFWYGAXYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OPS/c1-20-12-9-16(10-13-20)15-19-21(11-6-14-23(2,3)22)17-7-4-5-8-18(17)24-19/h4-5,7-10,12-13,15H,6,11,14H2,1-3H3/q+1.
What are the key properties of 3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole has a molecular weight of 359.46 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 71230453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).