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

C31H19Br2ClF3N3O4S — CID 124598527

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598527) has the molecular formula C31H19Br2ClF3N3O4S and a molecular weight of 781.83 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598527
• Molecular Formula: C31H19Br2ClF3N3O4S
• Molecular Weight: 781.83 g/mol
• Exact Mass: 778.91
• IUPAC Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-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(Br)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H19Br2ClF3N3O4S/c1-2-43-29(42)24-25(16-7-9-21(34)10-8-16)40-28(41)23(45-30(40)39-27(24)31(35,36)37)12-19-11-20(32)13-22(33)26(19)44-15-18-6-4-3-5-17(18)14-38/h3-13,25H,2,15H2,1H3/b23-12-/t25-/m0/s1
• InChIKey: CIRNHZSXKWLQRI-VPVLBGOXSA-N
• XLogP: 6.97
• TPSA: 93.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.83
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598527) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-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(Br)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is CIRNHZSXKWLQRI-VPVLBGOXSA-N. The full InChI is InChI=1S/C31H19Br2ClF3N3O4S/c1-2-43-29(42)24-25(16-7-9-21(34)10-8-16)40-28(41)23(45-30(40)39-27(24)31(35,36)37)12-19-11-20(32)13-22(33)26(19)44-15-18-6-4-3-5-17(18)14-38/h3-13,25H,2,15H2,1H3/b23-12-/t25-/m0/s1.

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 781.83 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).