2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole

C17H13FN2O4S — CID 46619187

IUPAC2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCc2csc(COc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H13FN2O4S/c18-12-1-5-15(6-2-12)24-10-17-19-13(11-25-17)9-23-16-7-3-14(4-8-16)20(21)22/h1-8,11H,9-10H2
InChIKeyCMTSCEOVZMQSNJ-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.35
Rot. Bonds7

About 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole

2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole (PubChem CID 46619187) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole
PubChem CID46619187
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Name2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCc2csc(COc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H13FN2O4S/c18-12-1-5-15(6-2-12)24-10-17-19-13(11-25-17)9-23-16-7-3-14(4-8-16)20(21)22/h1-8,11H,9-10H2
InChIKeyCMTSCEOVZMQSNJ-UHFFFAOYSA-N
XLogP4.35
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole (CID 46619187) is 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole is O=[N+]([O-])c1ccc(OCc2csc(COc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole?
The InChIKey is CMTSCEOVZMQSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c18-12-1-5-15(6-2-12)24-10-17-19-13(11-25-17)9-23-16-7-3-14(4-8-16)20(21)22/h1-8,11H,9-10H2.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole?
2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole has a molecular weight of 360.37 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 46619187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).