ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H28N2O6S — CID 6014564

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

ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6014564) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6014564
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1/C=C/c1ccccc1
• InChI: InChI=1S/C29H28N2O6S/c1-5-35-24-16-21(13-15-23(24)37-19(4)32)17-25-27(33)31-22(14-12-20-10-8-7-9-11-20)26(28(34)36-6-2)18(3)30-29(31)38-25/h7-17,22H,5-6H2,1-4H3/b14-12+,25-17+
• InChIKey: OJXJFHGWKNZSAB-FLSCQBNLSA-N
• XLogP: 3.79
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	3.79
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 ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6014564) is ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1/C=C/c1ccccc1.

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

The InChIKey is OJXJFHGWKNZSAB-FLSCQBNLSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-5-35-24-16-21(13-15-23(24)37-19(4)32)17-25-27(33)31-22(14-12-20-10-8-7-9-11-20)26(28(34)36-6-2)18(3)30-29(31)38-25/h7-17,22H,5-6H2,1-4H3/b14-12+,25-17+.

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

ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6014564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).