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

C23H16F3N3O3S2 — CID 91969796

IUPAC2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSC1=NC(=Cc2cccs2)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H16F3N3O3S2/c24-23(25,26)32-17-10-8-15(9-11-17)27-20(30)14-34-22-28-19(13-18-7-4-12-33-18)21(31)29(22)16-5-2-1-3-6-16/h1-13H,14H2,(H,27,30)
InChIKeyPVGYHLOJUJYQNN-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.76
Rot. Bonds6

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

2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 91969796) has the molecular formula C23H16F3N3O3S2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID91969796
Molecular FormulaC23H16F3N3O3S2
Molecular Weight503.53 g/mol
Exact Mass503.06
IUPAC Name2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSC1=NC(=Cc2cccs2)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H16F3N3O3S2/c24-23(25,26)32-17-10-8-15(9-11-17)27-20(30)14-34-22-28-19(13-18-7-4-12-33-18)21(31)29(22)16-5-2-1-3-6-16/h1-13H,14H2,(H,27,30)
InChIKeyPVGYHLOJUJYQNN-UHFFFAOYSA-N
XLogP5.76
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.76
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-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969805
2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969781
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
(5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 125117914
2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 124921354
2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 87048428
2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969921
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 6219678
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 3511191

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 91969796) is 2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSC1=NC(=Cc2cccs2)C(=O)N1c1ccccc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is PVGYHLOJUJYQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3S2/c24-23(25,26)32-17-10-8-15(9-11-17)27-20(30)14-34-22-28-19(13-18-7-4-12-33-18)21(31)29(22)16-5-2-1-3-6-16/h1-13H,14H2,(H,27,30).
What are the key properties of 2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 503.53 g/mol, XLogP of 5.76, 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-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 91969796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).