2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol

C11H11BrN2O3S — CID 176652782

IUPAC2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
SMILESCCO.O=[N+]([O-])c1cccc(-c2csc(Br)n2)c1
InChIInChI=1S/C9H5BrN2O2S.C2H6O/c10-9-11-8(5-15-9)6-2-1-3-7(4-6)12(13)14;1-2-3/h1-5H;3H,2H2,1H3
InChIKeyZJXULZDSWHJDEG-UHFFFAOYSA-N
MW331.19 g/mol
LogP3.48
Rot. Bonds2

About 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol

2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol (PubChem CID 176652782) has the molecular formula C11H11BrN2O3S and a molecular weight of 331.19 g/mol. Its IUPAC name is 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol.

Molecular Properties

Compound Name2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
PubChem CID176652782
Molecular FormulaC11H11BrN2O3S
Molecular Weight331.19 g/mol
Exact Mass329.97
IUPAC Name2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
SMILESCCO.O=[N+]([O-])c1cccc(-c2csc(Br)n2)c1
InChIInChI=1S/C9H5BrN2O2S.C2H6O/c10-9-11-8(5-15-9)6-2-1-3-7(4-6)12(13)14;1-2-3/h1-5H;3H,2H2,1H3
InChIKeyZJXULZDSWHJDEG-UHFFFAOYSA-N
XLogP3.48
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 53.48
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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 86579154
2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138604
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138603
3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2233229

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol?
The IUPAC name of 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol (CID 176652782) is 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol.
What is the SMILES notation for 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol?
The canonical SMILES for 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol is CCO.O=[N+]([O-])c1cccc(-c2csc(Br)n2)c1.
What is the InChIKey of 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol?
The InChIKey is ZJXULZDSWHJDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2S.C2H6O/c10-9-11-8(5-15-9)6-2-1-3-7(4-6)12(13)14;1-2-3/h1-5H;3H,2H2,1H3.
What are the key properties of 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol?
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol has a molecular weight of 331.19 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol is sourced from PubChem (CID 176652782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).