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

C34H34N2O7S — CID 98087029

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

ethyl (2Z,5S)-2-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98087029) has the molecular formula C34H34N2O7S and a molecular weight of 614.72 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98087029
• Molecular Formula: C34H34N2O7S
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.21
• IUPAC Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCCOc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C34H34N2O7S/c1-5-40-28-20-23(12-17-27(28)43-19-18-42-26-10-8-7-9-11-26)21-29-32(37)36-31(24-13-15-25(39-4)16-14-24)30(33(38)41-6-2)22(3)35-34(36)44-29/h7-17,20-21,31H,5-6,18-19H2,1-4H3/b29-21-/t31-/m0/s1
• InChIKey: AQMFMBQJLBZDCA-HODAZCCQSA-N
• XLogP: 4.66
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98087029) is ethyl (2Z,5S)-2-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCCOc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is AQMFMBQJLBZDCA-HODAZCCQSA-N. The full InChI is InChI=1S/C34H34N2O7S/c1-5-40-28-20-23(12-17-27(28)43-19-18-42-26-10-8-7-9-11-26)21-29-32(37)36-31(24-13-15-25(39-4)16-14-24)30(33(38)41-6-2)22(3)35-34(36)44-29/h7-17,20-21,31H,5-6,18-19H2,1-4H3/b29-21-/t31-/m0/s1.

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

ethyl (2Z,5S)-2-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.72 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98087029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).