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

C23H20N2O6S — CID 25133318

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

ethyl (2Z)-5-(3,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 25133318) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl (2Z)-5-(3,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(3,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 25133318
• Molecular Formula: C23H20N2O6S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.10
• IUPAC Name: ethyl (2Z)-5-(3,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C1c1ccc(O)c(O)c1
• InChI: InChI=1S/C23H20N2O6S/c1-3-31-22(30)19-12(2)24-23-25(20(19)14-6-9-16(27)17(28)11-14)21(29)18(32-23)10-13-4-7-15(26)8-5-13/h4-11,20,26-28H,3H2,1-2H3/b18-10-
• InChIKey: YEMCPZWUSARQJA-ZDLGFXPLSA-N
• XLogP: 1.92
• TPSA: 121.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(3,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 25133318) is ethyl (2Z)-5-(3,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(3,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C1c1ccc(O)c(O)c1.

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

The InChIKey is YEMCPZWUSARQJA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-3-31-22(30)19-12(2)24-23-25(20(19)14-6-9-16(27)17(28)11-14)21(29)18(32-23)10-13-4-7-15(26)8-5-13/h4-11,20,26-28H,3H2,1-2H3/b18-10-.

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

ethyl (2Z)-5-(3,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 25133318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).