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

C30H32N2O8S — CID 6615670

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

ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6615670) has the molecular formula C30H32N2O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6615670
• Molecular Formula: C30H32N2O8S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.19
• IUPAC Name: ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-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(OC)c3)c(=O)n2C1c1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C30H32N2O8S/c1-7-37-21-13-11-20(16-24(21)38-8-2)27-26(29(35)39-9-3)17(4)31-30-32(27)28(34)25(41-30)15-19-10-12-22(40-18(5)33)23(14-19)36-6/h10-16,27H,7-9H2,1-6H3
• InChIKey: CFWVGFIJSZFCAP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	3.53
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-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6615670) is ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-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-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-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(OC)c3)c(=O)n2C1c1ccc(OCC)c(OCC)c1.

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

The InChIKey is CFWVGFIJSZFCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8S/c1-7-37-21-13-11-20(16-24(21)38-8-2)27-26(29(35)39-9-3)17(4)31-30-32(27)28(34)25(41-30)15-19-10-12-22(40-18(5)33)23(14-19)36-6/h10-16,27H,7-9H2,1-6H3.

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

ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 3.53, 10 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-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6615670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).