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

C29H28N2O7S — CID 3745785

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

prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3745785) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3745785
• Molecular Formula: C29H28N2O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.16
• IUPAC Name: prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C29H28N2O7S/c1-6-14-37-28(34)25-17(3)30-29-31(26(25)20-9-11-21(35-5)12-10-20)27(33)24(39-29)16-19-8-13-22(38-18(4)32)23(15-19)36-7-2/h6,8-13,15-16,26H,1,7,14H2,2-5H3
• InChIKey: GRBPDRJCVAHGJH-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3745785) is prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is GRBPDRJCVAHGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-6-14-37-28(34)25-17(3)30-29-31(26(25)20-9-11-21(35-5)12-10-20)27(33)24(39-29)16-19-8-13-22(38-18(4)32)23(15-19)36-7-2/h6,8-13,15-16,26H,1,7,14H2,2-5H3.

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

prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3745785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).