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

C30H34N2O6S — CID 5049169

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

ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5049169) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5049169
• Molecular Formula: C30H34N2O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.21
• IUPAC Name: ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C30H34N2O6S/c1-6-8-9-16-38-23-15-10-20(17-24(23)36-5)18-25-28(33)32-27(21-11-13-22(35-4)14-12-21)26(29(34)37-7-2)19(3)31-30(32)39-25/h10-15,17-18,27H,6-9,16H2,1-5H3
• InChIKey: QDMFFKIZFORMQE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5049169) is ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC.

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

The InChIKey is QDMFFKIZFORMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-6-8-9-16-38-23-15-10-20(17-24(23)36-5)18-25-28(33)32-27(21-11-13-22(35-4)14-12-21)26(29(34)37-7-2)19(3)31-30(32)39-25/h10-15,17-18,27H,6-9,16H2,1-5H3.

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

ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.68 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5049169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).