2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C12H12N2O4S — CID 6472531

IUPAC2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)O)o2)cc1
InChIInChI=1S/C12H12N2O4S/c1-7(11(15)16)19-12-14-13-10(18-12)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H,15,16)
InChIKeyGZSVKOUUPWNZEO-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.31
Rot. Bonds5

About 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 6472531) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID6472531
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)O)o2)cc1
InChIInChI=1S/C12H12N2O4S/c1-7(11(15)16)19-12-14-13-10(18-12)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H,15,16)
InChIKeyGZSVKOUUPWNZEO-UHFFFAOYSA-N
XLogP2.31
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4876781
1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 51234701
(2S)-1-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 2408322
1-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 3890466
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7300658
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 2633664
(2S)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 2579369
N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide
CID 3135065

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 6472531) is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is COc1ccc(-c2nnc(SC(C)C(=O)O)o2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is GZSVKOUUPWNZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7(11(15)16)19-12-14-13-10(18-12)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H,15,16).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 6472531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).