4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C23H23F4N3O3S — CID 118227825

IUPAC4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C(F)/C=C(\C=C/COCCCO)N1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C23H23F4N3O3S/c1-15(24)12-18(6-4-10-33-11-5-9-31)30-21(34)29(20(32)22(30,2)3)17-8-7-16(14-28)19(13-17)23(25,26)27/h4,6-8,12-13,31H,1,5,9-11H2,2-3H3/b6-4-,18-12+
InChIKeyIELPKRMOOKBGSA-WZMVWGNZSA-N
MW497.51 g/mol
LogP4.61
Rot. Bonds9

About 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118227825) has the molecular formula C23H23F4N3O3S and a molecular weight of 497.51 g/mol. Its IUPAC name is 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118227825
Molecular FormulaC23H23F4N3O3S
Molecular Weight497.51 g/mol
Exact Mass497.14
IUPAC Name4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C(F)/C=C(\C=C/COCCCO)N1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C23H23F4N3O3S/c1-15(24)12-18(6-4-10-33-11-5-9-31)30-21(34)29(20(32)22(30,2)3)17-8-7-16(14-28)19(13-17)23(25,26)27/h4,6-8,12-13,31H,1,5,9-11H2,2-3H3/b6-4-,18-12+
InChIKeyIELPKRMOOKBGSA-WZMVWGNZSA-N
XLogP4.61
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile 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

4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122435076
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
4-[4,4-dimethyl-5-oxo-3-[4-[2-(2-pentoxyethoxy)ethoxy]phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122429098
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
2-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetic acid
CID 122423208
2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid
CID 145127188
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118227825) is 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C(F)/C=C(\C=C/COCCCO)N1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.
What is the InChIKey of 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IELPKRMOOKBGSA-WZMVWGNZSA-N. The full InChI is InChI=1S/C23H23F4N3O3S/c1-15(24)12-18(6-4-10-33-11-5-9-31)30-21(34)29(20(32)22(30,2)3)17-8-7-16(14-28)19(13-17)23(25,26)27/h4,6-8,12-13,31H,1,5,9-11H2,2-3H3/b6-4-,18-12+.
What are the key properties of 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 497.51 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3E,5Z)-2-fluoro-7-(3-hydroxypropoxy)hepta-1,3,5-trien-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118227825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).