4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole

C13H13BrN2O3S — CID 102975294

IUPAC4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(COc2cc([N+](=O)[O-])ccc2Br)cs1
InChIInChI=1S/C13H13BrN2O3S/c1-8(2)13-15-9(7-20-13)6-19-12-5-10(16(17)18)3-4-11(12)14/h3-5,7-8H,6H2,1-2H3
InChIKeyQEWORDKGQANIOF-UHFFFAOYSA-N
MW357.23 g/mol
LogP4.52
Rot. Bonds5

About 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole

4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole (PubChem CID 102975294) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole
PubChem CID102975294
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(COc2cc([N+](=O)[O-])ccc2Br)cs1
InChIInChI=1S/C13H13BrN2O3S/c1-8(2)13-15-9(7-20-13)6-19-12-5-10(16(17)18)3-4-11(12)14/h3-5,7-8H,6H2,1-2H3
InChIKeyQEWORDKGQANIOF-UHFFFAOYSA-N
XLogP4.52
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 54.52
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

[5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487358
4-[(2-bromo-4-methoxyphenoxy)methyl]-2-propan-2-yl-1,3-thiazole
CID 104704731
6-[(2-bromo-5-nitrophenoxy)methyl]imidazo[2,1-b][1,3]thiazole
CID 103013389
4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole
CID 63530798
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
(1R)-1-[4-bromo-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 102946677
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine
CID 60888826
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenol
CID 54956266
3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
CID 102975217
3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole
CID 102975282

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole (CID 102975294) is 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole is CC(C)c1nc(COc2cc([N+](=O)[O-])ccc2Br)cs1.
What is the InChIKey of 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole?
The InChIKey is QEWORDKGQANIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-8(2)13-15-9(7-20-13)6-19-12-5-10(16(17)18)3-4-11(12)14/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole?
4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole has a molecular weight of 357.23 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 102975294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).