ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H34N2O6S — CID 124539626

About ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124539626) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124539626
• Molecular Formula: C31H34N2O6S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.21
• IUPAC Name: ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C31H34N2O6S/c1-7-9-23-27(30(36)38-8-2)28(22-13-11-21(12-14-22)18(3)4)33-29(35)26(40-31(33)32-23)17-20-10-15-24(39-19(5)34)25(16-20)37-6/h10-18,28H,7-9H2,1-6H3/b26-17-/t28-/m0/s1
• InChIKey: AHKMPJIFWCKMMG-ASZNLBCTSA-N
• XLogP: 4.64
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	4.64
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 (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124539626) is ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AHKMPJIFWCKMMG-ASZNLBCTSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-7-9-23-27(30(36)38-8-2)28(22-13-11-21(12-14-22)18(3)4)33-29(35)26(40-31(33)32-23)17-20-10-15-24(39-19(5)34)25(16-20)37-6/h10-18,28H,7-9H2,1-6H3/b26-17-/t28-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 562.69 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124539626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).