3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid

C12H12N2O3S — CID 63099998

IUPAC3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCc1nnc(SCC(C(=O)O)c2ccccc2)o1
InChIInChI=1S/C12H12N2O3S/c1-8-13-14-12(17-8)18-7-10(11(15)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16)
InChIKeyAVARUPMUBXTBPI-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.34
Rot. Bonds5

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

3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid (PubChem CID 63099998) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
PubChem CID63099998
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCc1nnc(SCC(C(=O)O)c2ccccc2)o1
InChIInChI=1S/C12H12N2O3S/c1-8-13-14-12(17-8)18-7-10(11(15)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16)
InChIKeyAVARUPMUBXTBPI-UHFFFAOYSA-N
XLogP2.34
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 106920797
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 110693895
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 5001838
(2S)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1,2-diphenylethanone
CID 40951262
2-amino-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
CID 63033819
methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 62255417
2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 62255455
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
(2S)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-amine
CID 104889207
3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid
CID 79142191
ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 82775944
2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole
CID 66221730

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid (CID 63099998) is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid is Cc1nnc(SCC(C(=O)O)c2ccccc2)o1.
What is the InChIKey of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
The InChIKey is AVARUPMUBXTBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8-13-14-12(17-8)18-7-10(11(15)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16).
What are the key properties of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid is sourced from PubChem (CID 63099998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).