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

C32H30N2O6S — CID 98087040

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

ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98087040) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98087040
• Molecular Formula: C32H30N2O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.18
• IUPAC Name: ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCCOc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C32H30N2O6S/c1-4-38-31(36)28-21(2)33-32-34(29(28)23-13-15-24(37-3)16-14-23)30(35)27(41-32)20-22-9-8-12-26(19-22)40-18-17-39-25-10-6-5-7-11-25/h5-16,19-20,29H,4,17-18H2,1-3H3/b27-20-/t29-/m1/s1
• InChIKey: REORWQNUIUSUCT-PCJRJIAFSA-N
• XLogP: 4.26
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98087040) is ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCCOc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is REORWQNUIUSUCT-PCJRJIAFSA-N. The full InChI is InChI=1S/C32H30N2O6S/c1-4-38-31(36)28-21(2)33-32-34(29(28)23-13-15-24(37-3)16-14-23)30(35)27(41-32)20-22-9-8-12-26(19-22)40-18-17-39-25-10-6-5-7-11-25/h5-16,19-20,29H,4,17-18H2,1-3H3/b27-20-/t29-/m1/s1.

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

ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98087040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).