2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C26H23ClN4O2S — CID 118182410

IUPAC2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H23ClN4O2S/c1-26(2)24(32)31(21-7-4-20(17-28)23(27)16-21)25(34)30(26)14-3-15-33-22-8-5-18(6-9-22)19-10-12-29-13-11-19/h4-13,16H,3,14-15H2,1-2H3
InChIKeyVYQZTJFGIOWLKS-UHFFFAOYSA-N
MW491.02 g/mol
LogP5.45
Rot. Bonds7

About 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile

2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 118182410) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
PubChem CID118182410
Molecular FormulaC26H23ClN4O2S
Molecular Weight491.02 g/mol
Exact Mass490.12
IUPAC Name2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H23ClN4O2S/c1-26(2)24(32)31(21-7-4-20(17-28)23(27)16-21)25(34)30(26)14-3-15-33-22-8-5-18(6-9-22)19-10-12-29-13-11-19/h4-13,16H,3,14-15H2,1-2H3
InChIKeyVYQZTJFGIOWLKS-UHFFFAOYSA-N
XLogP5.45
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 88561231
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
CID 118182366
3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123625652
3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123971107
4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
CID 88561229
2-chloro-4-[4,4-dimethyl-5-oxo-3-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 170669690
4-[4,4-dimethyl-5-oxo-3-[3-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
CID 88561382
4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561421
2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile
CID 118190251
4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561323
4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide
CID 88561425
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
CID 88561384

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 118182410) is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The InChIKey is VYQZTJFGIOWLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c1-26(2)24(32)31(21-7-4-20(17-28)23(27)16-21)25(34)30(26)14-3-15-33-22-8-5-18(6-9-22)19-10-12-29-13-11-19/h4-13,16H,3,14-15H2,1-2H3.
What are the key properties of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 491.02 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 118182410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).