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

C29H30N2O8S — CID 3114761

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

ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3114761) has the molecular formula C29H30N2O8S and a molecular weight of 566.63 g/mol. Its IUPAC name is ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3114761
• Molecular Formula: C29H30N2O8S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.17
• IUPAC Name: ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H30N2O8S/c1-7-37-23-13-18(9-11-21(23)39-17(4)32)14-24-27(33)31-26(19-10-12-20(35-5)22(15-19)36-6)25(28(34)38-8-2)16(3)30-29(31)40-24/h9-15,26H,7-8H2,1-6H3
• InChIKey: JGUHZBJRSZMGOQ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3114761) is ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is JGUHZBJRSZMGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8S/c1-7-37-23-13-18(9-11-21(23)39-17(4)32)14-24-27(33)31-26(19-10-12-20(35-5)22(15-19)36-6)25(28(34)38-8-2)16(3)30-29(31)40-24/h9-15,26H,7-8H2,1-6H3.

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

ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3114761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).