5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline

C12H11BrFN3O2S — CID 116737291

IUPAC5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
SMILESCc1cnc(C(C)Nc2cc(Br)c(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11BrFN3O2S/c1-6-5-15-12(20-6)7(2)16-10-3-8(13)9(14)4-11(10)17(18)19/h3-5,7,16H,1-2H3
InChIKeyIFJYBUGZPXWJQM-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.43
Rot. Bonds4

About 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline

5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline (PubChem CID 116737291) has the molecular formula C12H11BrFN3O2S and a molecular weight of 360.21 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
PubChem CID116737291
Molecular FormulaC12H11BrFN3O2S
Molecular Weight360.21 g/mol
Exact Mass358.97
IUPAC Name5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
SMILESCc1cnc(C(C)Nc2cc(Br)c(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11BrFN3O2S/c1-6-5-15-12(20-6)7(2)16-10-3-8(13)9(14)4-11(10)17(18)19/h3-5,7,16H,1-2H3
InChIKeyIFJYBUGZPXWJQM-UHFFFAOYSA-N
XLogP4.43
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.43
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-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 115681229
3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine
CID 112697264
5-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-nitropyridin-2-amine
CID 113387431
3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 112697249
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133337287
5-bromo-N-but-3-en-2-yl-4-fluoro-2-nitroaniline
CID 116737336
3-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide
CID 116737298
5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide
CID 115681363

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline (CID 116737291) is 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline is Cc1cnc(C(C)Nc2cc(Br)c(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The InChIKey is IFJYBUGZPXWJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S/c1-6-5-15-12(20-6)7(2)16-10-3-8(13)9(14)4-11(10)17(18)19/h3-5,7,16H,1-2H3.
What are the key properties of 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline has a molecular weight of 360.21 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 116737291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).