4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline

C13H14ClN3O2S — CID 43686290

IUPAC4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline
SMILESCc1nc(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C13H14ClN3O2S/c1-7(13-8(2)20-9(3)16-13)15-11-5-4-10(14)6-12(11)17(18)19/h4-7,15H,1-3H3
InChIKeyXEWDOPSKGKSTFA-UHFFFAOYSA-N
MW311.79 g/mol
LogP4.49
Rot. Bonds4

About 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline

4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline (PubChem CID 43686290) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline
PubChem CID43686290
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline
SMILESCc1nc(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C13H14ClN3O2S/c1-7(13-8(2)20-9(3)16-13)15-11-5-4-10(14)6-12(11)17(18)19/h4-7,15H,1-3H3
InChIKeyXEWDOPSKGKSTFA-UHFFFAOYSA-N
XLogP4.49
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091422
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
CID 43217989
2-[1-(4-chloro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374507
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 103114569
2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline
CID 43119299
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
2-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
CID 43093249

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline (CID 43686290) is 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline is Cc1nc(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)s1.
What is the InChIKey of 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline?
The InChIKey is XEWDOPSKGKSTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-7(13-8(2)20-9(3)16-13)15-11-5-4-10(14)6-12(11)17(18)19/h4-7,15H,1-3H3.
What are the key properties of 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline?
4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline has a molecular weight of 311.79 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43686290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).