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

C29H25N3O4S — CID 21231268

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

ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21231268) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21231268
• Molecular Formula: C29H25N3O4S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.16
• IUPAC Name: ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccncc3)c(=O)n2C1c1ccc(OCC)cc1
• InChI: InChI=1S/C29H25N3O4S/c1-3-35-22-12-10-21(11-13-22)26-24(28(34)36-4-2)25(20-8-6-5-7-9-20)31-29-32(26)27(33)23(37-29)18-19-14-16-30-17-15-19/h5-18,26H,3-4H2,1-2H3/b23-18+
• InChIKey: UDLNXUYZFFGKCY-PTGBLXJZSA-N
• XLogP: 3.73
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21231268) is ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccncc3)c(=O)n2C1c1ccc(OCC)cc1.

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

The InChIKey is UDLNXUYZFFGKCY-PTGBLXJZSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-3-35-22-12-10-21(11-13-22)26-24(28(34)36-4-2)25(20-8-6-5-7-9-20)31-29-32(26)27(33)23(37-29)18-19-14-16-30-17-15-19/h5-18,26H,3-4H2,1-2H3/b23-18+.

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

ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21231268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).