5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine

C12H11BrFN3O3S — CID 79760663

IUPAC5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1ncc(COc2c(Br)cc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11BrFN3O3S/c1-2-15-12-16-5-8(21-12)6-20-11-9(13)3-7(14)4-10(11)17(18)19/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyUNCSTVHJACSTPR-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.96
Rot. Bonds6

About 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine

5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine (PubChem CID 79760663) has the molecular formula C12H11BrFN3O3S and a molecular weight of 376.21 g/mol. Its IUPAC name is 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
PubChem CID79760663
Molecular FormulaC12H11BrFN3O3S
Molecular Weight376.21 g/mol
Exact Mass374.97
IUPAC Name5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1ncc(COc2c(Br)cc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11BrFN3O3S/c1-2-15-12-16-5-8(21-12)6-20-11-9(13)3-7(14)4-10(11)17(18)19/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyUNCSTVHJACSTPR-UHFFFAOYSA-N
XLogP3.96
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine 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

5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79761181
[5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765704
5-[(4-bromo-2-fluorophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79774025
N-ethyl-5-[(3-fluorophenoxy)methyl]-1,3-thiazol-2-amine
CID 79774764
5-[(2,4-dibromophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79774037
[4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 62466110
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
CID 43379417
3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine
CID 104514187
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine (CID 79760663) is 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine is CCNc1ncc(COc2c(Br)cc(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
The InChIKey is UNCSTVHJACSTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O3S/c1-2-15-12-16-5-8(21-12)6-20-11-9(13)3-7(14)4-10(11)17(18)19/h3-5H,2,6H2,1H3,(H,15,16).
What are the key properties of 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine?
5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine has a molecular weight of 376.21 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79760663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).