2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid

C12H12N2O2S2 — CID 105345290

IUPAC2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2ncns2)cc1
InChIInChI=1S/C12H12N2O2S2/c1-8(11(15)16)10-4-2-9(3-5-10)6-17-12-13-7-14-18-12/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyPGHJBDNGPBFXFZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.02
Rot. Bonds5

About 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid

2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid (PubChem CID 105345290) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid
PubChem CID105345290
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2ncns2)cc1
InChIInChI=1S/C12H12N2O2S2/c1-8(11(15)16)10-4-2-9(3-5-10)6-17-12-13-7-14-18-12/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyPGHJBDNGPBFXFZ-UHFFFAOYSA-N
XLogP3.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345292
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345296
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345148
2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345085
2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345175
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345300
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545
2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345153

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid (CID 105345290) is 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(CSc2ncns2)cc1.
What is the InChIKey of 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid?
The InChIKey is PGHJBDNGPBFXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-8(11(15)16)10-4-2-9(3-5-10)6-17-12-13-7-14-18-12/h2-5,7-8H,6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid?
2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid has a molecular weight of 280.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 105345290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).