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

C19H13ClF3N3O2S — CID 136768827

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

(4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(2-oxopropylsulfanyl)-1H-imidazol-5-one (PubChem CID 136768827) has the molecular formula C19H13ClF3N3O2S and a molecular weight of 439.85 g/mol. Its IUPAC name is (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(2-oxopropylsulfanyl)-1H-imidazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(2-oxopropylsulfanyl)-1H-imidazol-5-one
• PubChem CID: 136768827
• Molecular Formula: C19H13ClF3N3O2S
• Molecular Weight: 439.85 g/mol
• Exact Mass: 439.04
• IUPAC Name: (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(2-oxopropylsulfanyl)-1H-imidazol-5-one
• SMILES: CC(=O)CSC1=N/C(=C/c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)C(=O)N1
• InChI: InChI=1S/C19H13ClF3N3O2S/c1-10(27)9-29-18-25-15(17(28)26-18)6-11-2-4-12(5-3-11)16-14(20)7-13(8-24-16)19(21,22)23/h2-8H,9H2,1H3,(H,25,26,28)/b15-6+
• InChIKey: QRSUJYHWZUGQMH-GIDUJCDVSA-N
• XLogP: 4.57
• TPSA: 71.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.85
LogP ≤ 5	4.57
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-(2-oxopropylsulfanyl)-1H-imidazol-5-one?

The IUPAC name of (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(2-oxopropylsulfanyl)-1H-imidazol-5-one (CID 136768827) is (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(2-oxopropylsulfanyl)-1H-imidazol-5-one.

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

The canonical SMILES for (4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(2-oxopropylsulfanyl)-1H-imidazol-5-one is CC(=O)CSC1=N/C(=C/c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)C(=O)N1.

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

The InChIKey is QRSUJYHWZUGQMH-GIDUJCDVSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2S/c1-10(27)9-29-18-25-15(17(28)26-18)6-11-2-4-12(5-3-11)16-14(20)7-13(8-24-16)19(21,22)23/h2-8H,9H2,1H3,(H,25,26,28)/b15-6+.

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

(4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(2-oxopropylsulfanyl)-1H-imidazol-5-one has a molecular weight of 439.85 g/mol, XLogP of 4.57, 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-(2-oxopropylsulfanyl)-1H-imidazol-5-one is sourced from PubChem (CID 136768827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).