ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H23BrClF3N2O5S — CID 124598793

About ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598793) has the molecular formula C28H23BrClF3N2O5S and a molecular weight of 671.92 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598793
• Molecular Formula: C28H23BrClF3N2O5S
• Molecular Weight: 671.92 g/mol
• Exact Mass: 670.02
• IUPAC Name: ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OCC
• InChI: InChI=1S/C28H23BrClF3N2O5S/c1-4-11-40-23-18(29)12-15(13-19(23)38-5-2)14-20-25(36)35-22(16-7-9-17(30)10-8-16)21(26(37)39-6-3)24(28(31,32)33)34-27(35)41-20/h4,7-10,12-14,22H,1,5-6,11H2,2-3H3/b20-14-/t22-/m1/s1
• InChIKey: AITGEFBOKGWFMD-FBHQFGEZSA-N
• XLogP: 5.72
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.92
LogP ≤ 5	5.72
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 (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598793) is ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OCC.

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

The InChIKey is AITGEFBOKGWFMD-FBHQFGEZSA-N. The full InChI is InChI=1S/C28H23BrClF3N2O5S/c1-4-11-40-23-18(29)12-15(13-19(23)38-5-2)14-20-25(36)35-22(16-7-9-17(30)10-8-16)21(26(37)39-6-3)24(28(31,32)33)34-27(35)41-20/h4,7-10,12-14,22H,1,5-6,11H2,2-3H3/b20-14-/t22-/m1/s1.

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

ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 671.92 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).