ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22BrN3O7S — CID 124557562

About ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557562) has the molecular formula C25H22BrN3O7S and a molecular weight of 588.44 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557562
• Molecular Formula: C25H22BrN3O7S
• Molecular Weight: 588.44 g/mol
• Exact Mass: 587.04
• IUPAC Name: ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-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)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C25H22BrN3O7S/c1-4-35-17-8-6-14(7-9-17)21-20(24(32)36-5-2)13(3)27-25-28(21)23(31)19(37-25)11-15-10-16(26)12-18(22(15)30)29(33)34/h6-12,21,30H,4-5H2,1-3H3/b19-11-/t21-/m0/s1
• InChIKey: HLXXHEPEQKOENL-RZXXJPOTSA-N
• XLogP: 3.57
• TPSA: 133.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.44
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557562) is ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-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)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OCC)cc1.

What is the InChIKey of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HLXXHEPEQKOENL-RZXXJPOTSA-N. The full InChI is InChI=1S/C25H22BrN3O7S/c1-4-35-17-8-6-14(7-9-17)21-20(24(32)36-5-2)13(3)27-25-28(21)23(31)19(37-25)11-15-10-16(26)12-18(22(15)30)29(33)34/h6-12,21,30H,4-5H2,1-3H3/b19-11-/t21-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 588.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).