benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H19N3O5S2 — CID 27283531

About benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 27283531) has the molecular formula C26H19N3O5S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 27283531
• Molecular Formula: C26H19N3O5S2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.08
• IUPAC Name: benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1
• InChI: InChI=1S/C26H19N3O5S2/c1-16-22(25(31)34-15-17-7-3-2-4-8-17)23(20-11-6-12-35-20)28-24(30)21(36-26(28)27-16)14-18-9-5-10-19(13-18)29(32)33/h2-14,23H,15H2,1H3/b21-14+/t23-/m1/s1
• InChIKey: IRHXBWAMBIFCST-XOYGFPHKSA-N
• XLogP: 3.95
• TPSA: 103.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
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 benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 27283531) is benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1.

What is the InChIKey of benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IRHXBWAMBIFCST-XOYGFPHKSA-N. The full InChI is InChI=1S/C26H19N3O5S2/c1-16-22(25(31)34-15-17-7-3-2-4-8-17)23(20-11-6-12-35-20)28-24(30)21(36-26(28)27-16)14-18-9-5-10-19(13-18)29(32)33/h2-14,23H,15H2,1H3/b21-14+/t23-/m1/s1.

What are the key properties of benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 27283531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).