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

C28H24N2O5S — CID 4306626

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

ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4306626) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4306626
• Molecular Formula: C28H24N2O5S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.14
• IUPAC Name: ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccco3)c(=O)n2C1c1ccc(OCC)cc1
• InChI: InChI=1S/C28H24N2O5S/c1-3-33-20-14-12-19(13-15-20)25-23(27(32)34-4-2)24(18-9-6-5-7-10-18)29-28-30(25)26(31)22(36-28)17-21-11-8-16-35-21/h5-17,25H,3-4H2,1-2H3
• InChIKey: GGRCHJMHKKFEJV-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4306626) is ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccco3)c(=O)n2C1c1ccc(OCC)cc1.

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

The InChIKey is GGRCHJMHKKFEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-3-33-20-14-12-19(13-15-20)25-23(27(32)34-4-2)24(18-9-6-5-7-10-18)29-28-30(25)26(31)22(36-28)17-21-11-8-16-35-21/h5-17,25H,3-4H2,1-2H3.

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

ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4306626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).