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

C23H18BrClN2O3S — CID 5261681

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

ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5261681) has the molecular formula C23H18BrClN2O3S and a molecular weight of 517.83 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5261681
• Molecular Formula: C23H18BrClN2O3S
• Molecular Weight: 517.83 g/mol
• Exact Mass: 515.99
• IUPAC Name: ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(Cl)c3)c(=O)n2C1c1ccc(Br)cc1
• InChI: InChI=1S/C23H18BrClN2O3S/c1-3-30-22(29)19-13(2)26-23-27(20(19)15-7-9-16(24)10-8-15)21(28)18(31-23)12-14-5-4-6-17(25)11-14/h4-12,20H,3H2,1-2H3
• InChIKey: MYCUWJYTLPWWKV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.83
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5261681) is ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(Cl)c3)c(=O)n2C1c1ccc(Br)cc1.

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

The InChIKey is MYCUWJYTLPWWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN2O3S/c1-3-30-22(29)19-13(2)26-23-27(20(19)15-7-9-16(24)10-8-15)21(28)18(31-23)12-14-5-4-6-17(25)11-14/h4-12,20H,3H2,1-2H3.

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

ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.83 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5261681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).