2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile

C12H10N4O2S — CID 115500322

IUPAC2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(NCCc2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O2S/c13-8-9-7-10(1-2-11(9)16(17)18)14-4-3-12-15-5-6-19-12/h1-2,5-7,14H,3-4H2
InChIKeyJJEWZPAQDJYHEE-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.58
Rot. Bonds5

About 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile

2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile (PubChem CID 115500322) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
PubChem CID115500322
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(NCCc2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O2S/c13-8-9-7-10(1-2-11(9)16(17)18)14-4-3-12-15-5-6-19-12/h1-2,5-7,14H,3-4H2
InChIKeyJJEWZPAQDJYHEE-UHFFFAOYSA-N
XLogP2.58
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.58
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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Related Compounds

2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82784103
4-[2-(1,3-thiazol-2-yl)ethylamino]pyridine-2-carbonitrile
CID 63242090
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile
CID 99718669
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113444433
2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
CID 106417672
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile (CID 115500322) is 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile is N#Cc1cc(NCCc2nccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile?
The InChIKey is JJEWZPAQDJYHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c13-8-9-7-10(1-2-11(9)16(17)18)14-4-3-12-15-5-6-19-12/h1-2,5-7,14H,3-4H2.
What are the key properties of 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile?
2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile has a molecular weight of 274.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 115500322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).