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

C13H14BrN3O2S — CID 133320992

IUPAC2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
SMILESCc1nc(C)c(CCNc2ccc([N+](=O)[O-])cc2Br)s1
InChIInChI=1S/C13H14BrN3O2S/c1-8-13(20-9(2)16-8)5-6-15-12-4-3-10(17(18)19)7-11(12)14/h3-4,7,15H,5-6H2,1-2H3
InChIKeyUOYKJHIZCQNCMS-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.09
Rot. Bonds5

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

2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline (PubChem CID 133320992) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
PubChem CID133320992
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
SMILESCc1nc(C)c(CCNc2ccc([N+](=O)[O-])cc2Br)s1
InChIInChI=1S/C13H14BrN3O2S/c1-8-13(20-9(2)16-8)5-6-15-12-4-3-10(17(18)19)7-11(12)14/h3-4,7,15H,5-6H2,1-2H3
InChIKeyUOYKJHIZCQNCMS-UHFFFAOYSA-N
XLogP4.09
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.09
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

2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline
CID 133345689
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
CID 133347618
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030287
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766
2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459089

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline (CID 133320992) is 2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline is Cc1nc(C)c(CCNc2ccc([N+](=O)[O-])cc2Br)s1.
What is the InChIKey of 2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
The InChIKey is UOYKJHIZCQNCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-8-13(20-9(2)16-8)5-6-15-12-4-3-10(17(18)19)7-11(12)14/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline has a molecular weight of 356.25 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 133320992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).