2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

C9H9N3O3S — CID 136984587

IUPAC2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C9H9N3O3S/c13-8(14)5-16-4-7-11-9(12-15-7)6-2-1-3-10-6/h1-3,10H,4-5H2,(H,13,14)
InChIKeyXJINMMIIJNUDIN-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.38
Rot. Bonds5

About 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 136984587) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID136984587
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C9H9N3O3S/c13-8(14)5-16-4-7-11-9(12-15-7)6-2-1-3-10-6/h1-3,10H,4-5H2,(H,13,14)
InChIKeyXJINMMIIJNUDIN-UHFFFAOYSA-N
XLogP1.38
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595
2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid
CID 112683746
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 136984338
2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 107537425
2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 113427915
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 136984329
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 136984590
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43241511
2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570751
2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570752

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 136984587) is 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is O=C(O)CSCc1nc(-c2ccc[nH]2)no1.
What is the InChIKey of 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is XJINMMIIJNUDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c13-8(14)5-16-4-7-11-9(12-15-7)6-2-1-3-10-6/h1-3,10H,4-5H2,(H,13,14).
What are the key properties of 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 239.26 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 136984587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).