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

C26H20BrClF3IN2O4S — CID 124599498

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

ethyl (2Z,5R)-2-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599498) has the molecular formula C26H20BrClF3IN2O4S and a molecular weight of 755.78 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)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-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599498
• Molecular Formula: C26H20BrClF3IN2O4S
• Molecular Weight: 755.78 g/mol
• Exact Mass: 753.90
• IUPAC Name: ethyl (2Z,5R)-2-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)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)cc(I)c3OC(C)C)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H20BrClF3IN2O4S/c1-4-37-24(36)19-20(13-5-7-16(28)8-6-13)34-23(35)18(39-25(34)33-22(19)26(29,30)31)10-14-9-15(27)11-17(32)21(14)38-12(2)3/h5-12,20H,4H2,1-3H3/b18-10-/t20-/m1/s1
• InChIKey: VPVVIOJIQGRTNL-JZVSFUAJSA-N
• XLogP: 6.15
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.78
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)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-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599498) is ethyl (2Z,5R)-2-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)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-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)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-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)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)cc(I)c3OC(C)C)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is VPVVIOJIQGRTNL-JZVSFUAJSA-N. The full InChI is InChI=1S/C26H20BrClF3IN2O4S/c1-4-37-24(36)19-20(13-5-7-16(28)8-6-13)34-23(35)18(39-25(34)33-22(19)26(29,30)31)10-14-9-15(27)11-17(32)21(14)38-12(2)3/h5-12,20H,4H2,1-3H3/b18-10-/t20-/m1/s1.

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

ethyl (2Z,5R)-2-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 755.78 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).