2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one

C23H20ClF2N3O2S — CID 144691776

About 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one

2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one (PubChem CID 144691776) has the molecular formula C23H20ClF2N3O2S and a molecular weight of 475.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one
• PubChem CID: 144691776
• Molecular Formula: C23H20ClF2N3O2S
• Molecular Weight: 475.95 g/mol
• Exact Mass: 475.09
• IUPAC Name: 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one
• SMILES: C/C(O)=S(\c1ccc(Cn2c(C)cc(=O)n3cc(-c4ccc(Cl)cc4)nc23)cc1)C(F)F
• InChI: InChI=1S/C23H20ClF2N3O2S/c1-14-11-21(31)29-13-20(17-5-7-18(24)8-6-17)27-23(29)28(14)12-16-3-9-19(10-4-16)32(15(2)30)22(25)26/h3-11,13,22,30H,12H2,1-2H3
• InChIKey: BTMOZJQFQIVKEU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.95
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one?

The IUPAC name of 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one (CID 144691776) is 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one.

What is the SMILES notation for 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one?

The canonical SMILES for 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one is C/C(O)=S(\c1ccc(Cn2c(C)cc(=O)n3cc(-c4ccc(Cl)cc4)nc23)cc1)C(F)F.

What is the InChIKey of 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one?

The InChIKey is BTMOZJQFQIVKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O2S/c1-14-11-21(31)29-13-20(17-5-7-18(24)8-6-17)27-23(29)28(14)12-16-3-9-19(10-4-16)32(15(2)30)22(25)26/h3-11,13,22,30H,12H2,1-2H3.

What are the key properties of 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one?

2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one has a molecular weight of 475.95 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-8-[[4-[(Z)-difluoromethyl(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 144691776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).