3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid

C14H13BrN2O2S — CID 104572558

IUPAC3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)c1nc(C2CC2)ns1
InChIInChI=1S/C14H13BrN2O2S/c15-10-5-1-8(2-6-10)7-11(14(18)19)13-16-12(17-20-13)9-3-4-9/h1-2,5-6,9,11H,3-4,7H2,(H,18,19)
InChIKeyKSDYIJKACOVZHC-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.59
Rot. Bonds5

About 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid

3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid (PubChem CID 104572558) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
PubChem CID104572558
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)c1nc(C2CC2)ns1
InChIInChI=1S/C14H13BrN2O2S/c15-10-5-1-8(2-6-10)7-11(14(18)19)13-16-12(17-20-13)9-3-4-9/h1-2,5-6,9,11H,3-4,7H2,(H,18,19)
InChIKeyKSDYIJKACOVZHC-UHFFFAOYSA-N
XLogP3.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid (CID 104572558) is 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid is O=C(O)C(Cc1ccc(Br)cc1)c1nc(C2CC2)ns1.
What is the InChIKey of 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The InChIKey is KSDYIJKACOVZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-10-5-1-8(2-6-10)7-11(14(18)19)13-16-12(17-20-13)9-3-4-9/h1-2,5-6,9,11H,3-4,7H2,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid?
3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid has a molecular weight of 353.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid is sourced from PubChem (CID 104572558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).