ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C40H34Cl2N2O5S — CID 126029040

About ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126029040) has the molecular formula C40H34Cl2N2O5S and a molecular weight of 725.69 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126029040
• Molecular Formula: C40H34Cl2N2O5S
• Molecular Weight: 725.69 g/mol
• Exact Mass: 724.16
• IUPAC Name: ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1OCc1ccccc1Cl
• InChI: InChI=1S/C40H34Cl2N2O5S/c1-4-12-28-21-25(22-32(47-5-2)37(28)49-24-29-15-10-11-16-31(29)42)23-33-38(45)44-36(27-17-19-30(41)20-18-27)34(39(46)48-6-3)35(43-40(44)50-33)26-13-8-7-9-14-26/h4,7-11,13-23,36H,1,5-6,12,24H2,2-3H3/b33-23+/t36-/m1/s1
• InChIKey: ORUMMXHFESDCJW-OHZLDYPRSA-N
• XLogP: 7.95
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.69
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126029040) is ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1OCc1ccccc1Cl.

What is the InChIKey of ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ORUMMXHFESDCJW-OHZLDYPRSA-N. The full InChI is InChI=1S/C40H34Cl2N2O5S/c1-4-12-28-21-25(22-32(47-5-2)37(28)49-24-29-15-10-11-16-31(29)42)23-33-38(45)44-36(27-17-19-30(41)20-18-27)34(39(46)48-6-3)35(43-40(44)50-33)26-13-8-7-9-14-26/h4,7-11,13-23,36H,1,5-6,12,24H2,2-3H3/b33-23+/t36-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 725.69 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126029040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).