5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole

C12H11FN2O3S — CID 62664887

IUPAC5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCOc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O3S/c1-8-11(19-7-14-8)5-6-18-10-4-2-3-9(13)12(10)15(16)17/h2-4,7H,5-6H2,1H3
InChIKeyCFUCUWSAJXKVLD-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.12
Rot. Bonds5

About 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole

5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole (PubChem CID 62664887) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole
PubChem CID62664887
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCOc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O3S/c1-8-11(19-7-14-8)5-6-18-10-4-2-3-9(13)12(10)15(16)17/h2-4,7H,5-6H2,1H3
InChIKeyCFUCUWSAJXKVLD-UHFFFAOYSA-N
XLogP3.12
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole (CID 62664887) is 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCOc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole?
The InChIKey is CFUCUWSAJXKVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-8-11(19-7-14-8)5-6-18-10-4-2-3-9(13)12(10)15(16)17/h2-4,7H,5-6H2,1H3.
What are the key properties of 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole?
5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole has a molecular weight of 282.30 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoro-2-nitrophenoxy)ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 62664887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).