[6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine

C12H9BrN4O3S — CID 65429632

IUPAC[6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
SMILESNCc1c(Oc2ccc(Br)cc2[N+](=O)[O-])nc2sccn12
InChIInChI=1S/C12H9BrN4O3S/c13-7-1-2-10(8(5-7)17(18)19)20-11-9(6-14)16-3-4-21-12(16)15-11/h1-5H,6,14H2
InChIKeyPLGDKMSVBRWUNJ-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.32
Rot. Bonds4

About [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine

[6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine (PubChem CID 65429632) has the molecular formula C12H9BrN4O3S and a molecular weight of 369.20 g/mol. Its IUPAC name is [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
PubChem CID65429632
Molecular FormulaC12H9BrN4O3S
Molecular Weight369.20 g/mol
Exact Mass367.96
IUPAC Name[6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
SMILESNCc1c(Oc2ccc(Br)cc2[N+](=O)[O-])nc2sccn12
InChIInChI=1S/C12H9BrN4O3S/c13-7-1-2-10(8(5-7)17(18)19)20-11-9(6-14)16-3-4-21-12(16)15-11/h1-5H,6,14H2
InChIKeyPLGDKMSVBRWUNJ-UHFFFAOYSA-N
XLogP3.32
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanol
CID 65429809
5-(bromomethyl)-6-(5-fluoro-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazole
CID 107088041
5-(bromomethyl)-6-(2-bromo-6-nitrophenoxy)imidazo[2,1-b][1,3]thiazole
CID 107088927
1-[6-(5-bromo-2-methylphenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]propan-2-amine
CID 107286779
[6-(2,6-dimethoxyphenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 43476612
6-(4-bromo-2-nitrophenoxy)-5-nitropyridin-2-amine
CID 80862579
N-[[6-(4-bromo-2-chlorophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine
CID 43476755
5-(bromomethyl)-6-(2-fluoro-6-nitrophenoxy)imidazo[2,1-b][1,3]thiazole
CID 107089176
2-[6-(4-bromophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]ethanamine
CID 63802425
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
2-[6-(2-bromophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]ethanamine
CID 63815749
[6-(3,5-difluorophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 62785052

Frequently Asked Questions

What is the IUPAC name of [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine?
The IUPAC name of [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine (CID 65429632) is [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine.
What is the SMILES notation for [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine?
The canonical SMILES for [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine is NCc1c(Oc2ccc(Br)cc2[N+](=O)[O-])nc2sccn12.
What is the InChIKey of [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine?
The InChIKey is PLGDKMSVBRWUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3S/c13-7-1-2-10(8(5-7)17(18)19)20-11-9(6-14)16-3-4-21-12(16)15-11/h1-5H,6,14H2.
What are the key properties of [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine?
[6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine has a molecular weight of 369.20 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-bromo-2-nitrophenoxy)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine is sourced from PubChem (CID 65429632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).