2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide

C28H35N2O3PS — CID 157457778

IUPAC2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide
SMILESCCOP(=O)(CCCN1C(=Cc2cc[n+](Cc3ccccc3)cc2)Sc2ccccc21)OCC.[CH3-]
InChIInChI=1S/C27H32N2O3PS.CH3/c1-3-31-33(30,32-4-2)20-10-17-29-25-13-8-9-14-26(25)34-27(29)21-23-15-18-28(19-16-23)22-24-11-6-5-7-12-24;/h5-9,11-16,18-19,21H,3-4,10,17,20,22H2,1-2H3;1H3/q+1;-1
InChIKeyBTOJCBHVUPKJDW-UHFFFAOYSA-N
MW510.64 g/mol
LogP7.04
Rot. Bonds11

About 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide

2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide (PubChem CID 157457778) has the molecular formula C28H35N2O3PS and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide.

Molecular Properties

Compound Name2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide
PubChem CID157457778
Molecular FormulaC28H35N2O3PS
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC Name2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide
SMILESCCOP(=O)(CCCN1C(=Cc2cc[n+](Cc3ccccc3)cc2)Sc2ccccc21)OCC.[CH3-]
InChIInChI=1S/C27H32N2O3PS.CH3/c1-3-31-33(30,32-4-2)20-10-17-29-25-13-8-9-14-26(25)34-27(29)21-23-15-18-28(19-16-23)22-24-11-6-5-7-12-24;/h5-9,11-16,18-19,21H,3-4,10,17,20,22H2,1-2H3;1H3/q+1;-1
InChIKeyBTOJCBHVUPKJDW-UHFFFAOYSA-N
XLogP7.04
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine
CID 76645057
3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 71230453
2-diethoxyphosphorylethylbenzene
CID 3448525
(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
CID 139050499
2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol
CID 89392276
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175
3-diethoxyphosphorylpropyl(diphenyl)phosphane
CID 54349013
(2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide
CID 136577486
methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
CID 177478626
3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 2312192
1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol
CID 177476359

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide?
The IUPAC name of 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide (CID 157457778) is 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide.
What is the SMILES notation for 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide?
The canonical SMILES for 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide is CCOP(=O)(CCCN1C(=Cc2cc[n+](Cc3ccccc3)cc2)Sc2ccccc21)OCC.[CH3-].
What is the InChIKey of 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide?
The InChIKey is BTOJCBHVUPKJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3PS.CH3/c1-3-31-33(30,32-4-2)20-10-17-29-25-13-8-9-14-26(25)34-27(29)21-23-15-18-28(19-16-23)22-24-11-6-5-7-12-24;/h5-9,11-16,18-19,21H,3-4,10,17,20,22H2,1-2H3;1H3/q+1;-1.
What are the key properties of 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide?
2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide has a molecular weight of 510.64 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide is sourced from PubChem (CID 157457778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).