ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H25N3O5S — CID 44537370

About ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 44537370) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 44537370
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H25N3O5S/c1-5-34-25(31)22-16(4)27-26-28(23(22)19-7-6-8-20(14-19)29(32)33)24(30)21(35-26)13-17-9-11-18(12-10-17)15(2)3/h6-15,23H,5H2,1-4H3/b21-13+
• InChIKey: NUGKFYLVGTUTAT-FYJGNVAPSA-N
• XLogP: 3.83
• TPSA: 103.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 44537370) is ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is NUGKFYLVGTUTAT-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-5-34-25(31)22-16(4)27-26-28(23(22)19-7-6-8-20(14-19)29(32)33)24(30)21(35-26)13-17-9-11-18(12-10-17)15(2)3/h6-15,23H,5H2,1-4H3/b21-13+.

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

ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 44537370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).