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

C16H11FN2O3S — CID 7533673

IUPAC4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H11FN2O3S/c17-12-6-7-14(19(20)21)15(8-12)22-9-13-10-23-16(18-13)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyRRSMUDUOKMWGOV-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.44
Rot. Bonds5

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

4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole (PubChem CID 7533673) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
PubChem CID7533673
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H11FN2O3S/c17-12-6-7-14(19(20)21)15(8-12)22-9-13-10-23-16(18-13)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyRRSMUDUOKMWGOV-UHFFFAOYSA-N
XLogP4.44
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.44
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 4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole (CID 7533673) is 4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole is O=[N+]([O-])c1ccc(F)cc1OCc1csc(-c2ccccc2)n1.
What is the InChIKey of 4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole?
The InChIKey is RRSMUDUOKMWGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c17-12-6-7-14(19(20)21)15(8-12)22-9-13-10-23-16(18-13)11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of 4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole?
4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole has a molecular weight of 330.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 7533673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).