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

C13H14ClN3O2S — CID 47299091

IUPAC2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
SMILESCc1nc(C)c(C(C)Nc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C13H14ClN3O2S/c1-7-13(20-9(3)15-7)8(2)16-12-5-4-10(17(18)19)6-11(12)14/h4-6,8,16H,1-3H3
InChIKeyUGKCHJJGAUDLMA-UHFFFAOYSA-N
MW311.79 g/mol
LogP4.49
Rot. Bonds4

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

2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline (PubChem CID 47299091) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
PubChem CID47299091
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
SMILESCc1nc(C)c(C(C)Nc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C13H14ClN3O2S/c1-7-13(20-9(3)15-7)8(2)16-12-5-4-10(17(18)19)6-11(12)14/h4-6,8,16H,1-3H3
InChIKeyUGKCHJJGAUDLMA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzene-1,4-diamine
CID 55151089
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 62475344
5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 95354046
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-2-nitroaniline
CID 62378159
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 61060539
4-chloro-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide
CID 63751444
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline
CID 107631525
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxy-5-nitroaniline
CID 80731988

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline (CID 47299091) is 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline is Cc1nc(C)c(C(C)Nc2ccc([N+](=O)[O-])cc2Cl)s1.
What is the InChIKey of 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
The InChIKey is UGKCHJJGAUDLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-7-13(20-9(3)15-7)8(2)16-12-5-4-10(17(18)19)6-11(12)14/h4-6,8,16H,1-3H3.
What are the key properties of 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-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 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 47299091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).