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

C15H16N2O2S — CID 104572917

IUPAC2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1nc(C2CC2)ns1
InChIInChI=1S/C15H16N2O2S/c1-9-4-2-3-5-11(9)8-12(15(18)19)14-16-13(17-20-14)10-6-7-10/h2-5,10,12H,6-8H2,1H3,(H,18,19)
InChIKeySGFIGIKLXMRKME-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.13
Rot. Bonds5

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

2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid (PubChem CID 104572917) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
PubChem CID104572917
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1nc(C2CC2)ns1
InChIInChI=1S/C15H16N2O2S/c1-9-4-2-3-5-11(9)8-12(15(18)19)14-16-13(17-20-14)10-6-7-10/h2-5,10,12H,6-8H2,1H3,(H,18,19)
InChIKeySGFIGIKLXMRKME-UHFFFAOYSA-N
XLogP3.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 104572789
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
CID 104572946
3-(4-bromophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 104572558
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 104572509
3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pentan-2-one
CID 65280778
3-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 79755405
3-(2-methylphenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104572948
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
CID 82139896
2-(5-bromo-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 104572904
2-(3-bromo-4-methyl-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 106879271

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid (CID 104572917) is 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid is Cc1ccccc1CC(C(=O)O)c1nc(C2CC2)ns1.
What is the InChIKey of 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid?
The InChIKey is SGFIGIKLXMRKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-9-4-2-3-5-11(9)8-12(15(18)19)14-16-13(17-20-14)10-6-7-10/h2-5,10,12H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid?
2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 104572917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).