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

C25H20BrClN2O5S — CID 124543459

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

ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543459) has the molecular formula C25H20BrClN2O5S and a molecular weight of 575.87 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543459
• Molecular Formula: C25H20BrClN2O5S
• Molecular Weight: 575.87 g/mol
• Exact Mass: 574.00
• IUPAC Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)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\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H20BrClN2O5S/c1-4-33-24(32)21-13(2)28-25-29(22(21)16-6-8-17(27)9-7-16)23(31)20(35-25)12-15-5-10-19(18(26)11-15)34-14(3)30/h5-12,22H,4H2,1-3H3/b20-12-/t22-/m1/s1
• InChIKey: IXLBCJPMJBZNSV-ZRELAVNMSA-N
• XLogP: 4.14
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.87
LogP ≤ 5	4.14
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 ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543459) is ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)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 (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)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\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is IXLBCJPMJBZNSV-ZRELAVNMSA-N. The full InChI is InChI=1S/C25H20BrClN2O5S/c1-4-33-24(32)21-13(2)28-25-29(22(21)16-6-8-17(27)9-7-16)23(31)20(35-25)12-15-5-10-19(18(26)11-15)34-14(3)30/h5-12,22H,4H2,1-3H3/b20-12-/t22-/m1/s1.

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

ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.87 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).