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

C28H28BrN3O6S — CID 124539504

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

ethyl (2Z,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124539504) has the molecular formula C28H28BrN3O6S and a molecular weight of 614.52 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124539504
• Molecular Formula: C28H28BrN3O6S
• Molecular Weight: 614.52 g/mol
• Exact Mass: 613.09
• IUPAC Name: ethyl (2Z,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c2=O)=N1
• InChI: InChI=1S/C28H28BrN3O6S/c1-5-7-21-23(27(35)38-6-2)24(17-10-8-16(9-11-17)15(3)4)31-26(34)22(39-28(31)30-21)13-18-12-19(32(36)37)14-20(29)25(18)33/h8-15,24,33H,5-7H2,1-4H3/b22-13-/t24-/m0/s1
• InChIKey: FTSFCWGYBRSBDK-MFUBYVTQSA-N
• XLogP: 5.08
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124539504) is ethyl (2Z,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c2=O)=N1.

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

The InChIKey is FTSFCWGYBRSBDK-MFUBYVTQSA-N. The full InChI is InChI=1S/C28H28BrN3O6S/c1-5-7-21-23(27(35)38-6-2)24(17-10-8-16(9-11-17)15(3)4)31-26(34)22(39-28(31)30-21)13-18-12-19(32(36)37)14-20(29)25(18)33/h8-15,24,33H,5-7H2,1-4H3/b22-13-/t24-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124539504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).