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

C26H22BrClN2O6S — CID 50901991

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

ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 50901991) has the molecular formula C26H22BrClN2O6S and a molecular weight of 605.89 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 50901991
• Molecular Formula: C26H22BrClN2O6S
• Molecular Weight: 605.89 g/mol
• Exact Mass: 604.01
• IUPAC Name: ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H22BrClN2O6S/c1-5-35-25(33)21-13(2)29-26-30(22(21)16-6-8-17(28)9-7-16)24(32)20(37-26)12-15-10-18(27)23(36-14(3)31)19(11-15)34-4/h6-12,22H,5H2,1-4H3/b20-12+
• InChIKey: LWMSRKKMTVKXRA-UDWIEESQSA-N
• XLogP: 4.15
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.89
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 50901991) is ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is LWMSRKKMTVKXRA-UDWIEESQSA-N. The full InChI is InChI=1S/C26H22BrClN2O6S/c1-5-35-25(33)21-13(2)29-26-30(22(21)16-6-8-17(28)9-7-16)24(32)20(37-26)12-15-10-18(27)23(36-14(3)31)19(11-15)34-4/h6-12,22H,5H2,1-4H3/b20-12+.

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

ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 605.89 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 50901991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).