2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide

C27H22F3N3O4S — CID 91969921

IUPAC2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
SMILESCCOc1ccccc1C=C1N=C(SCC(=O)Nc2ccccc2OC(F)(F)F)N(c2ccccc2)C1=O
InChIInChI=1S/C27H22F3N3O4S/c1-2-36-22-14-8-6-10-18(22)16-21-25(35)33(19-11-4-3-5-12-19)26(32-21)38-17-24(34)31-20-13-7-9-15-23(20)37-27(28,29)30/h3-16H,2,17H2,1H3,(H,31,34)
InChIKeyWJGIZMQMGSVPRA-UHFFFAOYSA-N
MW541.55 g/mol
LogP6.10
Rot. Bonds8

About 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide

2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 91969921) has the molecular formula C27H22F3N3O4S and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
PubChem CID91969921
Molecular FormulaC27H22F3N3O4S
Molecular Weight541.55 g/mol
Exact Mass541.13
IUPAC Name2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
SMILESCCOc1ccccc1C=C1N=C(SCC(=O)Nc2ccccc2OC(F)(F)F)N(c2ccccc2)C1=O
InChIInChI=1S/C27H22F3N3O4S/c1-2-36-22-14-8-6-10-18(22)16-21-25(35)33(19-11-4-3-5-12-19)26(32-21)38-17-24(34)31-20-13-7-9-15-23(20)37-27(28,29)30/h3-16H,2,17H2,1H3,(H,31,34)
InChIKeyWJGIZMQMGSVPRA-UHFFFAOYSA-N
XLogP6.10
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 56.10
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-[(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
2-[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969944
2-[(4E)-4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293994
2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969939
2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969809
2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969796
2-[4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 4292867
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830
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-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969805
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 87048159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide (CID 91969921) is 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide is CCOc1ccccc1C=C1N=C(SCC(=O)Nc2ccccc2OC(F)(F)F)N(c2ccccc2)C1=O.
What is the InChIKey of 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is WJGIZMQMGSVPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4S/c1-2-36-22-14-8-6-10-18(22)16-21-25(35)33(19-11-4-3-5-12-19)26(32-21)38-17-24(34)31-20-13-7-9-15-23(20)37-27(28,29)30/h3-16H,2,17H2,1H3,(H,31,34).
What are the key properties of 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?
2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 541.55 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 91969921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).