ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H26N2O6S — CID 50874311

About ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 50874311) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 50874311
• Molecular Formula: C25H26N2O6S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.15
• IUPAC Name: ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C25H26N2O6S/c1-5-30-18-11-10-16(13-19(18)31-6-2)22-21(24(29)32-7-3)15(4)26-25-27(22)23(28)20(34-25)14-17-9-8-12-33-17/h8-14,22H,5-7H2,1-4H3/b20-14+
• InChIKey: RDEGZMIFZYQBJN-XSFVSMFZSA-N
• XLogP: 3.19
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 50874311) is ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1ccc(OCC)c(OCC)c1.

What is the InChIKey of ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RDEGZMIFZYQBJN-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-5-30-18-11-10-16(13-19(18)31-6-2)22-21(24(29)32-7-3)15(4)26-25-27(22)23(28)20(34-25)14-17-9-8-12-33-17/h8-14,22H,5-7H2,1-4H3/b20-14+.

What are the key properties of ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 50874311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).