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

C30H18BrCl4F3N2O4S — CID 124598588

About ethyl (2Z,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)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-5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598588) has the molecular formula C30H18BrCl4F3N2O4S and a molecular weight of 781.26 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)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-5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598588
• Molecular Formula: C30H18BrCl4F3N2O4S
• Molecular Weight: 781.26 g/mol
• Exact Mass: 777.89
• IUPAC Name: ethyl (2Z,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)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\c3cc(Cl)cc(Br)c3OCc3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H18BrCl4F3N2O4S/c1-2-43-28(42)23-24(14-3-6-17(32)7-4-14)40-27(41)22(45-29(40)39-26(23)30(36,37)38)10-16-9-19(34)11-20(31)25(16)44-13-15-5-8-18(33)12-21(15)35/h3-12,24H,2,13H2,1H3/b22-10-/t24-/m1/s1
• InChIKey: RCPAVOVFRALLDK-QZMHYXCESA-N
• XLogP: 8.30
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.26
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)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-5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598588) is ethyl (2Z,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)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-5-chloro-2-[(2,4-dichlorophenyl)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-5-chloro-2-[(2,4-dichlorophenyl)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\c3cc(Cl)cc(Br)c3OCc3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is RCPAVOVFRALLDK-QZMHYXCESA-N. The full InChI is InChI=1S/C30H18BrCl4F3N2O4S/c1-2-43-28(42)23-24(14-3-6-17(32)7-4-14)40-27(41)22(45-29(40)39-26(23)30(36,37)38)10-16-9-19(34)11-20(31)25(16)44-13-15-5-8-18(33)12-21(15)35/h3-12,24H,2,13H2,1H3/b22-10-/t24-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)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-5-chloro-2-[(2,4-dichlorophenyl)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 781.26 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)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 124598588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).