ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H18BrClN2O4S — CID 129444372

About ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444372) has the molecular formula C23H18BrClN2O4S and a molecular weight of 533.83 g/mol. Its IUPAC name is ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444372
• Molecular Formula: C23H18BrClN2O4S
• Molecular Weight: 533.83 g/mol
• Exact Mass: 531.99
• IUPAC Name: ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C23H18BrClN2O4S/c1-3-31-22(30)19-12(2)26-23-27(20(19)13-4-6-15(24)7-5-13)21(29)18(32-23)11-14-10-16(25)8-9-17(14)28/h4-11,20,28H,3H2,1-2H3/t20-/m0/s1
• InChIKey: SZGBQXBZAZKKGS-FQEVSTJZSA-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 (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444372) is ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(Br)cc1.

What is the InChIKey of ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SZGBQXBZAZKKGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18BrClN2O4S/c1-3-31-22(30)19-12(2)26-23-27(20(19)13-4-6-15(24)7-5-13)21(29)18(32-23)11-14-10-16(25)8-9-17(14)28/h4-11,20,28H,3H2,1-2H3/t20-/m0/s1.

What are the key properties of ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-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 (5S)-5-(4-bromophenyl)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).