ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30N2O7S — CID 6111677

About ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6111677) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6111677
• Molecular Formula: C29H30N2O7S
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.18
• IUPAC Name: ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccccc3OC(C)=O)c2=O)=N1
• InChI: InChI=1S/C29H30N2O7S/c1-6-10-21-25(28(34)37-7-2)26(20-16-19(35-4)13-14-23(20)36-5)31-27(33)24(39-29(31)30-21)15-18-11-8-9-12-22(18)38-17(3)32/h8-9,11-16,26H,6-7,10H2,1-5H3/b24-15-
• InChIKey: IJTOJJUJNQGHOR-IWIPYMOSSA-N
• XLogP: 3.52
• 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	550.63
LogP ≤ 5	3.52
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 ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6111677) is ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccccc3OC(C)=O)c2=O)=N1.

What is the InChIKey of ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IJTOJJUJNQGHOR-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-6-10-21-25(28(34)37-7-2)26(20-16-19(35-4)13-14-23(20)36-5)31-27(33)24(39-29(31)30-21)15-18-11-8-9-12-22(18)38-17(3)32/h8-9,11-16,26H,6-7,10H2,1-5H3/b24-15-.

What are the key properties of ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.63 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6111677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).