(4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one

C22H14ClF3N4OS — CID 136768828

About (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one

(4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one (PubChem CID 136768828) has the molecular formula C22H14ClF3N4OS and a molecular weight of 474.90 g/mol. Its IUPAC name is (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one
• PubChem CID: 136768828
• Molecular Formula: C22H14ClF3N4OS
• Molecular Weight: 474.90 g/mol
• Exact Mass: 474.05
• IUPAC Name: (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one
• SMILES: O=C1NC(SCc2cccnc2)=N/C1=C/c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1
• InChI: InChI=1S/C22H14ClF3N4OS/c23-17-9-16(22(24,25)26)11-28-19(17)15-5-3-13(4-6-15)8-18-20(31)30-21(29-18)32-12-14-2-1-7-27-10-14/h1-11H,12H2,(H,29,30,31)/b18-8+
• InChIKey: BHAZCVDHNPLIBN-QGMBQPNBSA-N
• XLogP: 5.58
• TPSA: 67.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.90
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one?

The IUPAC name of (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one (CID 136768828) is (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one.

What is the SMILES notation for (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one?

The canonical SMILES for (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one is O=C1NC(SCc2cccnc2)=N/C1=C/c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1.

What is the InChIKey of (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one?

The InChIKey is BHAZCVDHNPLIBN-QGMBQPNBSA-N. The full InChI is InChI=1S/C22H14ClF3N4OS/c23-17-9-16(22(24,25)26)11-28-19(17)15-5-3-13(4-6-15)8-18-20(31)30-21(29-18)32-12-14-2-1-7-27-10-14/h1-11H,12H2,(H,29,30,31)/b18-8+.

What are the key properties of (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one?

(4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one has a molecular weight of 474.90 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one is sourced from PubChem (CID 136768828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).