2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid

C11H9BrN2O3S — CID 138683968

IUPAC2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(Br)cc1-c1csnn1)C(=O)O
InChIInChI=1S/C11H9BrN2O3S/c1-6(11(15)16)17-10-3-2-7(12)4-8(10)9-5-18-14-13-9/h2-6H,1H3,(H,15,16)
InChIKeyOIMNXORUNYMUQD-UHFFFAOYSA-N
MW329.18 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid

2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid (PubChem CID 138683968) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid
PubChem CID138683968
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(Br)cc1-c1csnn1)C(=O)O
InChIInChI=1S/C11H9BrN2O3S/c1-6(11(15)16)17-10-3-2-7(12)4-8(10)9-5-18-14-13-9/h2-6H,1H3,(H,15,16)
InChIKeyOIMNXORUNYMUQD-UHFFFAOYSA-N
XLogP2.82
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid (CID 138683968) is 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid is CC(Oc1ccc(Br)cc1-c1csnn1)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid?
The InChIKey is OIMNXORUNYMUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-6(11(15)16)17-10-3-2-7(12)4-8(10)9-5-18-14-13-9/h2-6H,1H3,(H,15,16).
What are the key properties of 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid?
2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid has a molecular weight of 329.18 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 138683968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).