ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H24BrClF3IN2O6S — CID 124598691

About ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598691) has the molecular formula C33H24BrClF3IN2O6S and a molecular weight of 875.88 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598691
• Molecular Formula: C33H24BrClF3IN2O6S
• Molecular Weight: 875.88 g/mol
• Exact Mass: 873.92
• IUPAC Name: ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)OCC)cc4)c(I)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C33H24BrClF3IN2O6S/c1-3-45-30(43)20-7-5-17(6-8-20)16-47-27-22(34)13-18(14-23(27)39)15-24-29(42)41-26(19-9-11-21(35)12-10-19)25(31(44)46-4-2)28(33(36,37)38)40-32(41)48-24/h5-15,26H,3-4,16H2,1-2H3/b24-15-/t26-/m0/s1
• InChIKey: AWSMALNVBQPUJP-RISWYLRJSA-N
• XLogP: 7.12
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.88
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598691) is ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]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,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)OCC)cc4)c(I)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AWSMALNVBQPUJP-RISWYLRJSA-N. The full InChI is InChI=1S/C33H24BrClF3IN2O6S/c1-3-45-30(43)20-7-5-17(6-8-20)16-47-27-22(34)13-18(14-23(27)39)15-24-29(42)41-26(19-9-11-21(35)12-10-19)25(31(44)46-4-2)28(33(36,37)38)40-32(41)48-24/h5-15,26H,3-4,16H2,1-2H3/b24-15-/t26-/m0/s1.

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

ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 875.88 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).