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

C28H28IN3O6S — CID 124598024

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

ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598024) has the molecular formula C28H28IN3O6S and a molecular weight of 661.52 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-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,5R)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598024
• Molecular Formula: C28H28IN3O6S
• Molecular Weight: 661.52 g/mol
• Exact Mass: 661.07
• IUPAC Name: ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-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(I)c(O)c([N+](=O)[O-])c3)c2=O)=N1
• InChI: InChI=1S/C28H28IN3O6S/c1-5-7-20-23(27(35)38-6-2)24(18-10-8-17(9-11-18)15(3)4)31-26(34)22(39-28(31)30-20)14-16-12-19(29)25(33)21(13-16)32(36)37/h8-15,24,33H,5-7H2,1-4H3/b22-14-/t24-/m1/s1
• InChIKey: AUACMVZFWJFEFG-IGSWSUAKSA-N
• XLogP: 4.92
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.52
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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,5R)-2-[(4-hydroxy-3-iodo-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,5R)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598024) is ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-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,5R)-2-[(4-hydroxy-3-iodo-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,5R)-2-[(4-hydroxy-3-iodo-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(I)c(O)c([N+](=O)[O-])c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-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 AUACMVZFWJFEFG-IGSWSUAKSA-N. The full InChI is InChI=1S/C28H28IN3O6S/c1-5-7-20-23(27(35)38-6-2)24(18-10-8-17(9-11-18)15(3)4)31-26(34)22(39-28(31)30-20)14-16-12-19(29)25(33)21(13-16)32(36)37/h8-15,24,33H,5-7H2,1-4H3/b22-14-/t24-/m1/s1.

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

ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-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 661.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-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 124598024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).