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

C24H19BrN2O5S — CID 23799203

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

methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23799203) has the molecular formula C24H19BrN2O5S and a molecular weight of 527.40 g/mol. Its IUPAC name is methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23799203
• Molecular Formula: C24H19BrN2O5S
• Molecular Weight: 527.40 g/mol
• Exact Mass: 526.02
• IUPAC Name: methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc(Br)cc3)c(=O)n2C1c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C24H19BrN2O5S/c1-13-20(23(30)31-3)21(16-6-10-18(11-7-16)32-14(2)28)27-22(29)19(33-24(27)26-13)12-15-4-8-17(25)9-5-15/h4-12,21H,1-3H3
• InChIKey: CZDBRVZQDKRFMT-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.40
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23799203) is methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(Br)cc3)c(=O)n2C1c1ccc(OC(C)=O)cc1.

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

The InChIKey is CZDBRVZQDKRFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O5S/c1-13-20(23(30)31-3)21(16-6-10-18(11-7-16)32-14(2)28)27-22(29)19(33-24(27)26-13)12-15-4-8-17(25)9-5-15/h4-12,21H,1-3H3.

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

methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 527.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23799203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).