4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid

C11H7FN2O5S — CID 43664353

IUPAC4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc([N+](=O)[O-])cc2F)cs1
InChIInChI=1S/C11H7FN2O5S/c12-8-3-7(14(17)18)1-2-9(8)19-4-6-5-20-10(13-6)11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyRBLBGUMUANSKEL-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.47
Rot. Bonds5

About 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid

4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664353) has the molecular formula C11H7FN2O5S and a molecular weight of 298.25 g/mol. Its IUPAC name is 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664353
Molecular FormulaC11H7FN2O5S
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Name4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc([N+](=O)[O-])cc2F)cs1
InChIInChI=1S/C11H7FN2O5S/c12-8-3-7(14(17)18)1-2-9(8)19-4-6-5-20-10(13-6)11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyRBLBGUMUANSKEL-UHFFFAOYSA-N
XLogP2.47
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
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'}

Analyze 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 43664353) is 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(COc2ccc([N+](=O)[O-])cc2F)cs1.
What is the InChIKey of 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is RBLBGUMUANSKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O5S/c12-8-3-7(14(17)18)1-2-9(8)19-4-6-5-20-10(13-6)11(15)16/h1-3,5H,4H2,(H,15,16).
What are the key properties of 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 298.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).