5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid

C10H5FN2O4S — CID 117214763

IUPAC5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C10H5FN2O4S/c11-5-2-1-3-6(4-5)17-10(16)8-7(9(14)15)12-13-18-8/h1-4H,(H,14,15)
InChIKeyNHFBJVRUJJJZLA-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.59
Rot. Bonds3

About 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid

5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid (PubChem CID 117214763) has the molecular formula C10H5FN2O4S and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid
PubChem CID117214763
Molecular FormulaC10H5FN2O4S
Molecular Weight268.22 g/mol
Exact Mass268.00
IUPAC Name5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C10H5FN2O4S/c11-5-2-1-3-6(4-5)17-10(16)8-7(9(14)15)12-13-18-8/h1-4H,(H,14,15)
InChIKeyNHFBJVRUJJJZLA-UHFFFAOYSA-N
XLogP1.59
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid?
The IUPAC name of 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid (CID 117214763) is 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid is O=C(O)c1nnsc1C(=O)Oc1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid?
The InChIKey is NHFBJVRUJJJZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN2O4S/c11-5-2-1-3-6(4-5)17-10(16)8-7(9(14)15)12-13-18-8/h1-4H,(H,14,15).
What are the key properties of 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid?
5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenoxy)carbonylthiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).