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

C33H25BrClF3N2O6S — CID 124599646

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

ethyl (2Z,5R)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599646) has the molecular formula C33H25BrClF3N2O6S and a molecular weight of 749.99 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]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-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599646
• Molecular Formula: C33H25BrClF3N2O6S
• Molecular Weight: 749.99 g/mol
• Exact Mass: 748.03
• IUPAC Name: ethyl (2Z,5R)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]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\c3ccc(OCc4ccc(C(=O)OCC)cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C33H25BrClF3N2O6S/c1-3-44-30(42)21-8-5-18(6-9-21)17-46-24-14-7-19(15-23(24)34)16-25-29(41)40-27(20-10-12-22(35)13-11-20)26(31(43)45-4-2)28(33(36,37)38)39-32(40)47-25/h5-16,27H,3-4,17H2,1-2H3/b25-16-/t27-/m1/s1
• InChIKey: ZTAVQURKJMDYRP-ZGOFBEGVSA-N
• XLogP: 6.51
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.99
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]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-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599646) is ethyl (2Z,5R)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]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-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]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-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]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\c3ccc(OCc4ccc(C(=O)OCC)cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is ZTAVQURKJMDYRP-ZGOFBEGVSA-N. The full InChI is InChI=1S/C33H25BrClF3N2O6S/c1-3-44-30(42)21-8-5-18(6-9-21)17-46-24-14-7-19(15-23(24)34)16-25-29(41)40-27(20-10-12-22(35)13-11-20)26(31(43)45-4-2)28(33(36,37)38)39-32(40)47-25/h5-16,27H,3-4,17H2,1-2H3/b25-16-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 749.99 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).