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

C27H28N2O7S — CID 4065971

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

2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4065971) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4065971
• Molecular Formula: C27H28N2O7S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(C)o4)c(=O)n32)ccc1OC(C)=O
• InChI: InChI=1S/C27H28N2O7S/c1-14(2)13-34-26(32)23-16(4)28-27-29(25(31)22(37-27)12-19-9-7-15(3)35-19)24(23)18-8-10-20(36-17(5)30)21(11-18)33-6/h7-12,14,24H,13H2,1-6H3
• InChIKey: PHLGGYVVOJXZKD-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.27
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 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4065971) is 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(C)o4)c(=O)n32)ccc1OC(C)=O.

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

The InChIKey is PHLGGYVVOJXZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-14(2)13-34-26(32)23-16(4)28-27-29(25(31)22(37-27)12-19-9-7-15(3)35-19)24(23)18-8-10-20(36-17(5)30)21(11-18)33-6/h7-12,14,24H,13H2,1-6H3.

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

2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4065971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).