5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole

C8H10N4O2S — CID 14009841

IUPAC5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])/C=C1\NCCN1Cc1cncs1
InChIInChI=1S/C8H10N4O2S/c13-12(14)5-8-10-1-2-11(8)4-7-3-9-6-15-7/h3,5-6,10H,1-2,4H2/b8-5+
InChIKeyCBHLJJZTKONJLA-VMPITWQZSA-N
MW226.26 g/mol
LogP0.62
Rot. Bonds3

About 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole

5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 14009841) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
PubChem CID14009841
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])/C=C1\NCCN1Cc1cncs1
InChIInChI=1S/C8H10N4O2S/c13-12(14)5-8-10-1-2-11(8)4-7-3-9-6-15-7/h3,5-6,10H,1-2,4H2/b8-5+
InChIKeyCBHLJJZTKONJLA-VMPITWQZSA-N
XLogP0.62
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole (CID 14009841) is 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole is O=[N+]([O-])/C=C1\NCCN1Cc1cncs1.
What is the InChIKey of 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is CBHLJJZTKONJLA-VMPITWQZSA-N. The full InChI is InChI=1S/C8H10N4O2S/c13-12(14)5-8-10-1-2-11(8)4-7-3-9-6-15-7/h3,5-6,10H,1-2,4H2/b8-5+.
What are the key properties of 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 226.26 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 14009841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).