3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid

C11H9ClN2O2S — CID 104573395

IUPAC3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)c1nncs1
InChIInChI=1S/C11H9ClN2O2S/c12-8-3-1-7(2-4-8)5-9(11(15)16)10-14-13-6-17-10/h1-4,6,9H,5H2,(H,15,16)
InChIKeyWCNZCOZORYWBND-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.60
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid

3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid (PubChem CID 104573395) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid
PubChem CID104573395
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.72 g/mol
Exact Mass268.01
IUPAC Name3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)c1nncs1
InChIInChI=1S/C11H9ClN2O2S/c12-8-3-1-7(2-4-8)5-9(11(15)16)10-14-13-6-17-10/h1-4,6,9H,5H2,(H,15,16)
InChIKeyWCNZCOZORYWBND-UHFFFAOYSA-N
XLogP2.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid (CID 104573395) is 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid is O=C(O)C(Cc1ccc(Cl)cc1)c1nncs1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid?
The InChIKey is WCNZCOZORYWBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-8-3-1-7(2-4-8)5-9(11(15)16)10-14-13-6-17-10/h1-4,6,9H,5H2,(H,15,16).
What are the key properties of 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid?
3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid has a molecular weight of 268.72 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)propanoic acid is sourced from PubChem (CID 104573395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).