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

C26H26N2O5S — CID 4524894

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

ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4524894) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4524894
• Molecular Formula: C26H26N2O5S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.16
• IUPAC Name: ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C26H26N2O5S/c1-5-32-25(31)22-16(4)27-26-28(23(22)18-8-12-20(13-9-18)33-15(2)3)24(30)21(34-26)14-17-6-10-19(29)11-7-17/h6-15,23,29H,5H2,1-4H3
• InChIKey: QJAUMNBTIWTKAH-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4524894) is ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1.

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

The InChIKey is QJAUMNBTIWTKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-5-32-25(31)22-16(4)27-26-28(23(22)18-8-12-20(13-9-18)33-15(2)3)24(30)21(34-26)14-17-6-10-19(29)11-7-17/h6-15,23,29H,5H2,1-4H3.

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

ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4524894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).