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

C36H37ClN2O8S — CID 40745413

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

ethyl (2Z,5R)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40745413) has the molecular formula C36H37ClN2O8S and a molecular weight of 693.22 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40745413
• Molecular Formula: C36H37ClN2O8S
• Molecular Weight: 693.22 g/mol
• Exact Mass: 692.20
• IUPAC Name: ethyl (2Z,5R)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCCOCCOc3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C36H37ClN2O8S/c1-6-45-35(41)32-23(3)38-36-39(33(32)24-9-13-29(42-4)30(20-24)43-5)34(40)31(48-36)21-25-19-26(37)10-14-28(25)47-18-16-44-15-17-46-27-11-7-22(2)8-12-27/h7-14,19-21,33H,6,15-18H2,1-5H3/b31-21-/t33-/m1/s1
• InChIKey: MJTHLZLPRHSYHP-AZJUONQGSA-N
• XLogP: 5.25
• TPSA: 106.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.22
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40745413) is ethyl (2Z,5R)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCCOCCOc3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is MJTHLZLPRHSYHP-AZJUONQGSA-N. The full InChI is InChI=1S/C36H37ClN2O8S/c1-6-45-35(41)32-23(3)38-36-39(33(32)24-9-13-29(42-4)30(20-24)43-5)34(40)31(48-36)21-25-19-26(37)10-14-28(25)47-18-16-44-15-17-46-27-11-7-22(2)8-12-27/h7-14,19-21,33H,6,15-18H2,1-5H3/b31-21-/t33-/m1/s1.

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

ethyl (2Z,5R)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 693.22 g/mol, XLogP of 5.25, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40745413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).