ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H18BrClN2O4S — CID 98093976

About ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98093976) has the molecular formula C23H18BrClN2O4S and a molecular weight of 533.83 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98093976
• Molecular Formula: C23H18BrClN2O4S
• Molecular Weight: 533.83 g/mol
• Exact Mass: 531.99
• IUPAC Name: ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Br)c3O)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C23H18BrClN2O4S/c1-3-31-22(30)18-12(2)26-23-27(19(18)13-7-5-4-6-8-13)21(29)17(32-23)10-14-9-15(25)11-16(24)20(14)28/h4-11,19,28H,3H2,1-2H3/b17-10+/t19-/m1/s1
• InChIKey: JIDFJGTVGSHEKS-RPXHZFJKSA-N
• XLogP: 3.92
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.83
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98093976) is ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Br)c3O)c(=O)n2[C@@H]1c1ccccc1.

What is the InChIKey of ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JIDFJGTVGSHEKS-RPXHZFJKSA-N. The full InChI is InChI=1S/C23H18BrClN2O4S/c1-3-31-22(30)18-12(2)26-23-27(19(18)13-7-5-4-6-8-13)21(29)17(32-23)10-14-9-15(25)11-16(24)20(14)28/h4-11,19,28H,3H2,1-2H3/b17-10+/t19-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.83 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98093976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).