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

C30H28N2O8S — CID 3401265

About prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3401265) has the molecular formula C30H28N2O8S and a molecular weight of 576.63 g/mol. Its IUPAC name is prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3401265
• Molecular Formula: C30H28N2O8S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.16
• IUPAC Name: prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-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(C(=O)OC)cc1
• InChI: InChI=1S/C30H28N2O8S/c1-6-14-39-29(36)25-17(3)31-30-32(26(25)20-9-11-21(12-10-20)28(35)37-5)27(34)24(41-30)16-19-8-13-22(40-18(4)33)23(15-19)38-7-2/h6,8-13,15-16,26H,1,7,14H2,2-5H3
• InChIKey: RJKGPLGBKNZKOG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 122.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3401265) is prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-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(C(=O)OC)cc1.

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

The InChIKey is RJKGPLGBKNZKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O8S/c1-6-14-39-29(36)25-17(3)31-30-32(26(25)20-9-11-21(12-10-20)28(35)37-5)27(34)24(41-30)16-19-8-13-22(40-18(4)33)23(15-19)38-7-2/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-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 576.63 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3401265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).