N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide

C26H18Cl2FN3O3S — CID 4257934

IUPACN-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSC2=NC(=Cc3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)c1
InChIInChI=1S/C26H18Cl2FN3O3S/c1-15(33)17-5-4-6-18(13-17)30-24(34)14-36-26-31-22(12-16-9-10-19(27)20(28)11-16)25(35)32(26)23-8-3-2-7-21(23)29/h2-13H,14H2,1H3,(H,30,34)
InChIKeyKAFRVKAXXKPTHG-UHFFFAOYSA-N
MW542.42 g/mol
LogP6.45
Rot. Bonds6

About N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide

N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 4257934) has the molecular formula C26H18Cl2FN3O3S and a molecular weight of 542.42 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
PubChem CID4257934
Molecular FormulaC26H18Cl2FN3O3S
Molecular Weight542.42 g/mol
Exact Mass541.04
IUPAC NameN-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSC2=NC(=Cc3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)c1
InChIInChI=1S/C26H18Cl2FN3O3S/c1-15(33)17-5-4-6-18(13-17)30-24(34)14-36-26-31-22(12-16-9-10-19(27)20(28)11-16)25(35)32(26)23-8-3-2-7-21(23)29/h2-13H,14H2,1H3,(H,30,34)
InChIKeyKAFRVKAXXKPTHG-UHFFFAOYSA-N
XLogP6.45
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3661816
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one
CID 16504132
N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 45135487
5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one
CID 71954593
(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one
CID 60565059
(2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
CID 2482763
2-[(4E)-4-[(4-chlorophenyl)methylidene]-1-(2,3-dichlorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 99708497
2-[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058774
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058775
N-cyclopentyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2479140
2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969781
N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 17021080

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide (CID 4257934) is N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide is CC(=O)c1cccc(NC(=O)CSC2=NC(=Cc3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
The InChIKey is KAFRVKAXXKPTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2FN3O3S/c1-15(33)17-5-4-6-18(13-17)30-24(34)14-36-26-31-22(12-16-9-10-19(27)20(28)11-16)25(35)32(26)23-8-3-2-7-21(23)29/h2-13H,14H2,1H3,(H,30,34).
What are the key properties of N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 542.42 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4257934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).