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

C35H36N2O7S — CID 98087031

About ethyl (2Z,5S)-2-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]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-(4-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98087031) has the molecular formula C35H36N2O7S and a molecular weight of 628.75 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]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-(4-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98087031
• Molecular Formula: C35H36N2O7S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.22
• IUPAC Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]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(OCCOc4ccc(C)cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C35H36N2O7S/c1-6-41-29-20-24(10-17-28(29)44-19-18-43-27-13-8-22(3)9-14-27)21-30-33(38)37-32(25-11-15-26(40-5)16-12-25)31(34(39)42-7-2)23(4)36-35(37)45-30/h8-17,20-21,32H,6-7,18-19H2,1-5H3/b30-21-/t32-/m0/s1
• InChIKey: AZPNJLNVAIFSNV-AYKFIEGGSA-N
• XLogP: 4.97
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	4.97
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-(4-methylphenoxy)ethoxy]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-(4-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98087031) is ethyl (2Z,5S)-2-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]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-(4-methylphenoxy)ethoxy]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-(4-methylphenoxy)ethoxy]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(OCCOc4ccc(C)cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is AZPNJLNVAIFSNV-AYKFIEGGSA-N. The full InChI is InChI=1S/C35H36N2O7S/c1-6-41-29-20-24(10-17-28(29)44-19-18-43-27-13-8-22(3)9-14-27)21-30-33(38)37-32(25-11-15-26(40-5)16-12-25)31(34(39)42-7-2)23(4)36-35(37)45-30/h8-17,20-21,32H,6-7,18-19H2,1-5H3/b30-21-/t32-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]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-(4-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.75 g/mol, XLogP of 4.97, 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-(4-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98087031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).