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

C28H24N2O4S2 — CID 6059178

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

ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6059178) has the molecular formula C28H24N2O4S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6059178
• Molecular Formula: C28H24N2O4S2
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.12
• IUPAC Name: ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1ccc(OCC)cc1
• InChI: InChI=1S/C28H24N2O4S2/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/b22-17-
• InChIKey: NIOUCXGCICLXFV-XLNRJJMWSA-N
• XLogP: 4.40
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6059178) is ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1ccc(OCC)cc1.

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

The InChIKey is NIOUCXGCICLXFV-XLNRJJMWSA-N. The full InChI is InChI=1S/C28H24N2O4S2/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/b22-17-.

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

ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6059178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).