ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H32N2O6S — CID 3513734

About ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3513734) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3513734
• Molecular Formula: C29H32N2O6S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.20
• IUPAC Name: ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C29H32N2O6S/c1-5-8-15-37-21-12-10-20(11-13-21)26-25(28(34)36-7-3)18(4)30-29-31(26)27(33)24(38-29)17-19-9-14-22(32)23(16-19)35-6-2/h9-14,16-17,26,32H,5-8,15H2,1-4H3
• InChIKey: WWSXYRGYNVBJCW-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3513734) is ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1.

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

The InChIKey is WWSXYRGYNVBJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-5-8-15-37-21-12-10-20(11-13-21)26-25(28(34)36-7-3)18(4)30-29-31(26)27(33)24(38-29)17-19-9-14-22(32)23(16-19)35-6-2/h9-14,16-17,26,32H,5-8,15H2,1-4H3.

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

ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-butoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3513734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).