[2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium

C17H15ClF4N3O3S+ — CID 162547773

About [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium

[2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium (PubChem CID 162547773) has the molecular formula C17H15ClF4N3O3S+ and a molecular weight of 452.84 g/mol. Its IUPAC name is [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium.

Molecular Properties

• Compound Name: [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium
• PubChem CID: 162547773
• Molecular Formula: C17H15ClF4N3O3S+
• Molecular Weight: 452.84 g/mol
• Exact Mass: 452.05
• IUPAC Name: [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium
• SMILES: [H]/[O+]=C(/CSc1cc(N2C(=O)C=C(C(F)(F)F)N3CCN=C32)c(F)cc1Cl)OCC
• InChI: InChI=1S/C17H14ClF4N3O3S/c1-2-28-15(27)8-29-12-6-11(10(19)5-9(12)18)25-14(26)7-13(17(20,21)22)24-4-3-23-16(24)25/h5-7H,2-4,8H2,1H3/p+1
• InChIKey: UJBMPGNZELXYAW-UHFFFAOYSA-O
• XLogP: 3.57
• TPSA: 66.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.84
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium?

The IUPAC name of [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium (CID 162547773) is [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium.

What is the SMILES notation for [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium?

The canonical SMILES for [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium is [H]/[O+]=C(/CSc1cc(N2C(=O)C=C(C(F)(F)F)N3CCN=C32)c(F)cc1Cl)OCC.

What is the InChIKey of [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium?

The InChIKey is UJBMPGNZELXYAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14ClF4N3O3S/c1-2-28-15(27)8-29-12-6-11(10(19)5-9(12)18)25-14(26)7-13(17(20,21)22)24-4-3-23-16(24)25/h5-7H,2-4,8H2,1H3/p+1.

What are the key properties of [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium?

[2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium has a molecular weight of 452.84 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium is sourced from PubChem (CID 162547773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).