2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C25H18Cl2FN3O2S — CID 3661816

IUPAC2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=NC(=Cc3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)cc1
InChIInChI=1S/C25H18Cl2FN3O2S/c1-15-6-9-17(10-7-15)29-23(32)14-34-25-30-21(13-16-8-11-18(26)19(27)12-16)24(33)31(25)22-5-3-2-4-20(22)28/h2-13H,14H2,1H3,(H,29,32)
InChIKeyUKGSGBVEAJNQNF-UHFFFAOYSA-N
MW514.41 g/mol
LogP6.56
Rot. Bonds5

About 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 3661816) has the molecular formula C25H18Cl2FN3O2S and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID3661816
Molecular FormulaC25H18Cl2FN3O2S
Molecular Weight514.41 g/mol
Exact Mass513.05
IUPAC Name2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=NC(=Cc3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)cc1
InChIInChI=1S/C25H18Cl2FN3O2S/c1-15-6-9-17(10-7-15)29-23(32)14-34-25-30-21(13-16-8-11-18(26)19(27)12-16)24(33)31(25)22-5-3-2-4-20(22)28/h2-13H,14H2,1H3,(H,29,32)
InChIKeyUKGSGBVEAJNQNF-UHFFFAOYSA-N
XLogP6.56
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 3661816) is 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=NC(=Cc3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)cc1.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is UKGSGBVEAJNQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN3O2S/c1-15-6-9-17(10-7-15)29-23(32)14-34-25-30-21(13-16-8-11-18(26)19(27)12-16)24(33)31(25)22-5-3-2-4-20(22)28/h2-13H,14H2,1H3,(H,29,32).
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 514.41 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3661816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).