5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile

C13H12N4O2S — CID 115500321

IUPAC5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
SMILESCc1csc(CCNc2ccc([N+](=O)[O-])c(C#N)c2)n1
InChIInChI=1S/C13H12N4O2S/c1-9-8-20-13(16-9)4-5-15-11-2-3-12(17(18)19)10(6-11)7-14/h2-3,6,8,15H,4-5H2,1H3
InChIKeySGCWBJGLKFMENR-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.89
Rot. Bonds5

About 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile

5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile (PubChem CID 115500321) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
PubChem CID115500321
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
SMILESCc1csc(CCNc2ccc([N+](=O)[O-])c(C#N)c2)n1
InChIInChI=1S/C13H12N4O2S/c1-9-8-20-13(16-9)4-5-15-11-2-3-12(17(18)19)10(6-11)7-14/h2-3,6,8,15H,4-5H2,1H3
InChIKeySGCWBJGLKFMENR-UHFFFAOYSA-N
XLogP2.89
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.89
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

3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 63669990
2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
CID 63242274
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 113459934
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile (CID 115500321) is 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile is Cc1csc(CCNc2ccc([N+](=O)[O-])c(C#N)c2)n1.
What is the InChIKey of 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile?
The InChIKey is SGCWBJGLKFMENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-9-8-20-13(16-9)4-5-15-11-2-3-12(17(18)19)10(6-11)7-14/h2-3,6,8,15H,4-5H2,1H3.
What are the key properties of 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile?
5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile has a molecular weight of 288.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).