methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H24ClFN2O4S — CID 3492837

About methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3492837) has the molecular formula C26H24ClFN2O4S and a molecular weight of 515.01 g/mol. Its IUPAC name is methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3492837
• Molecular Formula: C26H24ClFN2O4S
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.11
• IUPAC Name: methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C2C(C(=O)OC)=C(C)N=c3sc(=Cc4c(F)cccc4Cl)c(=O)n32)cc1
• InChI: InChI=1S/C26H24ClFN2O4S/c1-4-5-13-34-17-11-9-16(10-12-17)23-22(25(32)33-3)15(2)29-26-30(23)24(31)21(35-26)14-18-19(27)7-6-8-20(18)28/h6-12,14,23H,4-5,13H2,1-3H3
• InChIKey: UIISLBAONRPQAA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3492837) is methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C2C(C(=O)OC)=C(C)N=c3sc(=Cc4c(F)cccc4Cl)c(=O)n32)cc1.

What is the InChIKey of methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UIISLBAONRPQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O4S/c1-4-5-13-34-17-11-9-16(10-12-17)23-22(25(32)33-3)15(2)29-26-30(23)24(31)21(35-26)14-18-19(27)7-6-8-20(18)28/h6-12,14,23H,4-5,13H2,1-3H3.

What are the key properties of methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.01 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-butoxyphenyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3492837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).