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

C31H36N2O7S — CID 3523591

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

ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3523591) has the molecular formula C31H36N2O7S and a molecular weight of 580.70 g/mol. Its IUPAC name is ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3523591
• Molecular Formula: C31H36N2O7S
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.22
• IUPAC Name: ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1OC
• InChI: InChI=1S/C31H36N2O7S/c1-6-9-10-15-40-23-14-12-21(18-25(23)37-5)28-27(30(36)39-8-3)19(4)32-31-33(28)29(35)26(41-31)17-20-11-13-22(34)24(16-20)38-7-2/h11-14,16-18,28,34H,6-10,15H2,1-5H3
• InChIKey: LLTPRRGJPGLVTA-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3523591) is ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1OC.

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

The InChIKey is LLTPRRGJPGLVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O7S/c1-6-9-10-15-40-23-14-12-21(18-25(23)37-5)28-27(30(36)39-8-3)19(4)32-31-33(28)29(35)26(41-31)17-20-11-13-22(34)24(16-20)38-7-2/h11-14,16-18,28,34H,6-10,15H2,1-5H3.

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

ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.70 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3523591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).