methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22N2O6S — CID 3114716

About methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3114716) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3114716
• Molecular Formula: C25H22N2O6S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.12
• IUPAC Name: methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OC)c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C25H22N2O6S/c1-14-21(24(30)32-4)22(17-8-6-5-7-9-17)27-23(29)20(34-25(27)26-14)13-16-10-11-18(33-15(2)28)19(12-16)31-3/h5-13,22H,1-4H3
• InChIKey: CIXLUPYDMDOVFM-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3114716) is methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OC)c3)c(=O)n2C1c1ccccc1.

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

The InChIKey is CIXLUPYDMDOVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-14-21(24(30)32-4)22(17-8-6-5-7-9-17)27-23(29)20(34-25(27)26-14)13-16-10-11-18(33-15(2)28)19(12-16)31-3/h5-13,22H,1-4H3.

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

methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3114716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).