ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H24N2O4S2 — CID 51388204

About ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 51388204) has the molecular formula C28H24N2O4S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 51388204
• Molecular Formula: C28H24N2O4S2
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.12
• IUPAC Name: ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@H]1c1cccs1
• InChI: InChI=1S/C28H24N2O4S2/c1-3-33-27(32)24-18(2)29-28-30(25(24)22-10-7-15-35-22)26(31)23(36-28)16-19-11-13-21(14-12-19)34-17-20-8-5-4-6-9-20/h4-16,25H,3,17H2,1-2H3/b23-16-/t25-/m0/s1
• InChIKey: GFAVITLEDGJVSE-ZDQFFALBSA-N
• XLogP: 4.44
• 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	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 51388204) is ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@H]1c1cccs1.

What is the InChIKey of ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GFAVITLEDGJVSE-ZDQFFALBSA-N. The full InChI is InChI=1S/C28H24N2O4S2/c1-3-33-27(32)24-18(2)29-28-30(25(24)22-10-7-15-35-22)26(31)23(36-28)16-19-11-13-21(14-12-19)34-17-20-8-5-4-6-9-20/h4-16,25H,3,17H2,1-2H3/b23-16-/t25-/m0/s1.

What are the key properties of ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 51388204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).