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

C42H39ClN2O6S — CID 126028132

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

ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126028132) has the molecular formula C42H39ClN2O6S and a molecular weight of 735.30 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126028132
• Molecular Formula: C42H39ClN2O6S
• Molecular Weight: 735.30 g/mol
• Exact Mass: 734.22
• IUPAC Name: ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(4-ethoxyphenyl)-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(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1OCc1ccccc1Cl
• InChI: InChI=1S/C42H39ClN2O6S/c1-5-14-30-23-27(24-34(49-7-3)39(30)51-26-31-17-12-13-18-33(31)43)25-35-40(46)45-38(29-19-21-32(22-20-29)48-6-2)36(41(47)50-8-4)37(44-42(45)52-35)28-15-10-9-11-16-28/h5,9-13,15-25,38H,1,6-8,14,26H2,2-4H3/b35-25-/t38-/m1/s1
• InChIKey: MVHVBGCXXSKSFP-HYRGFNLMSA-N
• XLogP: 7.69
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.30
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126028132) is ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(4-ethoxyphenyl)-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(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1OCc1ccccc1Cl.

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

The InChIKey is MVHVBGCXXSKSFP-HYRGFNLMSA-N. The full InChI is InChI=1S/C42H39ClN2O6S/c1-5-14-30-23-27(24-34(49-7-3)39(30)51-26-31-17-12-13-18-33(31)43)25-35-40(46)45-38(29-19-21-32(22-20-29)48-6-2)36(41(47)50-8-4)37(44-42(45)52-35)28-15-10-9-11-16-28/h5,9-13,15-25,38H,1,6-8,14,26H2,2-4H3/b35-25-/t38-/m1/s1.

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

ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 735.30 g/mol, XLogP of 7.69, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126028132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).