5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C28H21ClN2O2S — CID 23745560

About 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 23745560) has the molecular formula C28H21ClN2O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 23745560
• Molecular Formula: C28H21ClN2O2S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.10
• IUPAC Name: 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: C=CCOc1cccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N=3)c1
• InChI: InChI=1S/C28H21ClN2O2S/c1-2-15-33-23-10-6-7-19(16-23)17-26-27(32)31-25(21-11-13-22(29)14-12-21)18-24(30-28(31)34-26)20-8-4-3-5-9-20/h2-14,16-18,25H,1,15H2
• InChIKey: FQRKLNAVIOODMZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 23745560) is 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is C=CCOc1cccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N=3)c1.

What is the InChIKey of 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is FQRKLNAVIOODMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O2S/c1-2-15-33-23-10-6-7-19(16-23)17-26-27(32)31-25(21-11-13-22(29)14-12-21)18-24(30-28(31)34-26)20-8-4-3-5-9-20/h2-14,16-18,25H,1,15H2.

What are the key properties of 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 485.01 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 23745560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).