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

C26H24N2O7S — CID 3788970

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

methyl 2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3788970) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is methyl 2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3788970
• Molecular Formula: C26H24N2O7S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.13
• IUPAC Name: methyl 2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C26H24N2O7S/c1-14-22(25(31)34-5)23(17-9-10-19(32-3)20(13-17)33-4)28-24(30)21(36-26(28)27-14)12-16-7-6-8-18(11-16)35-15(2)29/h6-13,23H,1-5H3
• InChIKey: WHMLGJCAGLJBGY-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3788970) is methyl 2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is WHMLGJCAGLJBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-14-22(25(31)34-5)23(17-9-10-19(32-3)20(13-17)33-4)28-24(30)21(36-26(28)27-14)12-16-7-6-8-18(11-16)35-15(2)29/h6-13,23H,1-5H3.

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

methyl 2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3788970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).