1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid

C13H11BrFN3O2S — CID 122048425

IUPAC1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nnc(-c3cc(Br)ccc3F)s2)C1
InChIInChI=1S/C13H11BrFN3O2S/c14-8-1-2-10(15)9(5-8)11-16-17-13(21-11)18-4-3-7(6-18)12(19)20/h1-2,5,7H,3-4,6H2,(H,19,20)
InChIKeyJNQTWGMICRZVGG-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.02
Rot. Bonds3

About 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid

1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122048425) has the molecular formula C13H11BrFN3O2S and a molecular weight of 372.22 g/mol. Its IUPAC name is 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID122048425
Molecular FormulaC13H11BrFN3O2S
Molecular Weight372.22 g/mol
Exact Mass370.97
IUPAC Name1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nnc(-c3cc(Br)ccc3F)s2)C1
InChIInChI=1S/C13H11BrFN3O2S/c14-8-1-2-10(15)9(5-8)11-16-17-13(21-11)18-4-3-7(6-18)12(19)20/h1-2,5,7H,3-4,6H2,(H,19,20)
InChIKeyJNQTWGMICRZVGG-UHFFFAOYSA-N
XLogP3.02
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 122048425) is 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nnc(-c3cc(Br)ccc3F)s2)C1.
What is the InChIKey of 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is JNQTWGMICRZVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2S/c14-8-1-2-10(15)9(5-8)11-16-17-13(21-11)18-4-3-7(6-18)12(19)20/h1-2,5,7H,3-4,6H2,(H,19,20).
What are the key properties of 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid?
1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 372.22 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).