2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C24H17F3N4O3S — CID 91969805

IUPAC2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSC1=NC(=Cc2cccnc2)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H17F3N4O3S/c25-24(26,27)34-19-10-8-17(9-11-19)29-21(32)15-35-23-30-20(13-16-5-4-12-28-14-16)22(33)31(23)18-6-2-1-3-7-18/h1-14H,15H2,(H,29,32)
InChIKeyGKNFQAQZKSXDNC-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.10
Rot. Bonds6

About 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 91969805) has the molecular formula C24H17F3N4O3S and a molecular weight of 498.49 g/mol. Its IUPAC name is 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID91969805
Molecular FormulaC24H17F3N4O3S
Molecular Weight498.49 g/mol
Exact Mass498.10
IUPAC Name2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSC1=NC(=Cc2cccnc2)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H17F3N4O3S/c25-24(26,27)34-19-10-8-17(9-11-19)29-21(32)15-35-23-30-20(13-16-5-4-12-28-14-16)22(33)31(23)18-6-2-1-3-7-18/h1-14H,15H2,(H,29,32)
InChIKeyGKNFQAQZKSXDNC-UHFFFAOYSA-N
XLogP5.10
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969781
2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969796
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 87048159
2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969809
2-[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969944
3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid
CID 53270271
N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide
CID 125117529
2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 87048428
2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 124921354
3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53291024
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830
2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969921

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 91969805) is 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSC1=NC(=Cc2cccnc2)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is GKNFQAQZKSXDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3S/c25-24(26,27)34-19-10-8-17(9-11-19)29-21(32)15-35-23-30-20(13-16-5-4-12-28-14-16)22(33)31(23)18-6-2-1-3-7-18/h1-14H,15H2,(H,29,32).
What are the key properties of 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 498.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 91969805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).