2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole

C11H9BrN2O3S — CID 107724061

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole
SMILESCc1cc(Oc2ncc([N+](=O)[O-])s2)cc(C)c1Br
InChIInChI=1S/C11H9BrN2O3S/c1-6-3-8(4-7(2)10(6)12)17-11-13-5-9(18-11)14(15)16/h3-5H,1-2H3
InChIKeyCQZOTKUWUVPBQC-UHFFFAOYSA-N
MW329.18 g/mol
LogP4.22
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole

2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole (PubChem CID 107724061) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole
PubChem CID107724061
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole
SMILESCc1cc(Oc2ncc([N+](=O)[O-])s2)cc(C)c1Br
InChIInChI=1S/C11H9BrN2O3S/c1-6-3-8(4-7(2)10(6)12)17-11-13-5-9(18-11)14(15)16/h3-5H,1-2H3
InChIKeyCQZOTKUWUVPBQC-UHFFFAOYSA-N
XLogP4.22
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 54.22
H-Bond Donors ≤ 50
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-(3,5-dichlorophenoxy)-5-nitro-1,3-thiazole
CID 11837169
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724167
2-bromo-5-(5-chloro-2-methyl-4-nitrophenoxy)-1,3-dimethylbenzene
CID 107724224
2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
CID 107722583
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole
CID 102771553
5-bromo-2-(4-chloro-3,5-dimethylphenoxy)-3-nitropyridine
CID 61374175
(4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
CID 21481571
4-(4-bromo-3,5-dimethylphenoxy)-6-chloropyrimidine
CID 107723121
(2,4-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)diazene
CID 20606890
5-bromo-2-(3-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103589277
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole (CID 107724061) is 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole is Cc1cc(Oc2ncc([N+](=O)[O-])s2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole?
The InChIKey is CQZOTKUWUVPBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-6-3-8(4-7(2)10(6)12)17-11-13-5-9(18-11)14(15)16/h3-5H,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole?
2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole has a molecular weight of 329.18 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole is sourced from PubChem (CID 107724061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).