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

C26H26N2O7S — CID 71834738

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

ethyl 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 71834738) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is ethyl 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 71834738
• Molecular Formula: C26H26N2O7S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.15
• IUPAC Name: ethyl 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2C1c1ccc(O)c(OCC)c1
• InChI: InChI=1S/C26H26N2O7S/c1-5-34-20-13-16(8-10-18(20)30)23-22(25(32)35-6-2)14(3)27-26-28(23)24(31)21(36-26)12-15-7-9-17(29)19(11-15)33-4/h7-13,23,29-30H,5-6H2,1-4H3
• InChIKey: SHPFZMWMEQBAIK-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 71834738) is ethyl 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is SHPFZMWMEQBAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-5-34-20-13-16(8-10-18(20)30)23-22(25(32)35-6-2)14(3)27-26-28(23)24(31)21(36-26)12-15-7-9-17(29)19(11-15)33-4/h7-13,23,29-30H,5-6H2,1-4H3.

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

ethyl 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71834738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).