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

C38H33ClN2O5S2 — CID 126023531

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

ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126023531) has the molecular formula C38H33ClN2O5S2 and a molecular weight of 697.28 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126023531
• Molecular Formula: C38H33ClN2O5S2
• Molecular Weight: 697.28 g/mol
• Exact Mass: 696.15
• IUPAC Name: ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1OCc1ccccc1Cl
• InChI: InChI=1S/C38H33ClN2O5S2/c1-4-13-26-20-24(21-29(44-5-2)35(26)46-23-27-16-10-11-17-28(27)39)22-31-36(42)41-34(30-18-12-19-47-30)32(37(43)45-6-3)33(40-38(41)48-31)25-14-8-7-9-15-25/h4,7-12,14-22,34H,1,5-6,13,23H2,2-3H3/b31-22+/t34-/m1/s1
• InChIKey: MEHGMCGYWLEZAR-GSFJQCGGSA-N
• XLogP: 7.36
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.28
LogP ≤ 5	7.36
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 (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126023531) is ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc(OCC)c1OCc1ccccc1Cl.

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

The InChIKey is MEHGMCGYWLEZAR-GSFJQCGGSA-N. The full InChI is InChI=1S/C38H33ClN2O5S2/c1-4-13-26-20-24(21-29(44-5-2)35(26)46-23-27-16-10-11-17-28(27)39)22-31-36(42)41-34(30-18-12-19-47-30)32(37(43)45-6-3)33(40-38(41)48-31)25-14-8-7-9-15-25/h4,7-12,14-22,34H,1,5-6,13,23H2,2-3H3/b31-22+/t34-/m1/s1.

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

ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 697.28 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126023531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).