2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide

C21H22N4O5S2 — CID 24517094

IUPAC2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2nc(C(=O)NCCNc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C21H22N4O5S2/c1-3-14-4-6-15(7-5-14)21-24-18(13-31-21)20(26)23-11-10-22-17-9-8-16(32(2,29)30)12-19(17)25(27)28/h4-9,12-13,22H,3,10-11H2,1-2H3,(H,23,26)
InChIKeyUVBISTLYQJVJAR-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.53
Rot. Bonds9

About 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide

2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 24517094) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID24517094
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2nc(C(=O)NCCNc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C21H22N4O5S2/c1-3-14-4-6-15(7-5-14)21-24-18(13-31-21)20(26)23-11-10-22-17-9-8-16(32(2,29)30)12-19(17)25(27)28/h4-9,12-13,22H,3,10-11H2,1-2H3,(H,23,26)
InChIKeyUVBISTLYQJVJAR-UHFFFAOYSA-N
XLogP3.53
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119694581
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 18286310
5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
CID 55914121
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide
CID 39983871
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide (CID 24517094) is 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide is CCc1ccc(-c2nc(C(=O)NCCNc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])cs2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UVBISTLYQJVJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-3-14-4-6-15(7-5-14)21-24-18(13-31-21)20(26)23-11-10-22-17-9-8-16(32(2,29)30)12-19(17)25(27)28/h4-9,12-13,22H,3,10-11H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide?
2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24517094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).