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

C10H7FN2O3S — CID 112645505

IUPAC5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCc2cncs2)cc1F
InChIInChI=1S/C10H7FN2O3S/c11-9-3-7(1-2-10(9)13(14)15)16-5-8-4-12-6-17-8/h1-4,6H,5H2
InChIKeySDDNFHBVQGSSSP-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.77
Rot. Bonds4

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

5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole (PubChem CID 112645505) has the molecular formula C10H7FN2O3S and a molecular weight of 254.24 g/mol. Its IUPAC name is 5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
PubChem CID112645505
Molecular FormulaC10H7FN2O3S
Molecular Weight254.24 g/mol
Exact Mass254.02
IUPAC Name5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCc2cncs2)cc1F
InChIInChI=1S/C10H7FN2O3S/c11-9-3-7(1-2-10(9)13(14)15)16-5-8-4-12-6-17-8/h1-4,6H,5H2
InChIKeySDDNFHBVQGSSSP-UHFFFAOYSA-N
XLogP2.77
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.77
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-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole?
The IUPAC name of 5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole (CID 112645505) is 5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole is O=[N+]([O-])c1ccc(OCc2cncs2)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole?
The InChIKey is SDDNFHBVQGSSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O3S/c11-9-3-7(1-2-10(9)13(14)15)16-5-8-4-12-6-17-8/h1-4,6H,5H2.
What are the key properties of 5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole?
5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole has a molecular weight of 254.24 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 112645505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).