2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C9H7N3O4S — CID 136812459

IUPAC2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2c[nH]ccc2=O)o1
InChIInChI=1S/C9H7N3O4S/c13-6-1-2-10-3-5(6)8-11-12-9(16-8)17-4-7(14)15/h1-3H,4H2,(H,10,13)(H,14,15)
InChIKeyPXCYQLHKNRJDNI-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.60
Rot. Bonds4

About 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 136812459) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID136812459
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Name2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2c[nH]ccc2=O)o1
InChIInChI=1S/C9H7N3O4S/c13-6-1-2-10-3-5(6)8-11-12-9(16-8)17-4-7(14)15/h1-3H,4H2,(H,10,13)(H,14,15)
InChIKeyPXCYQLHKNRJDNI-UHFFFAOYSA-N
XLogP0.60
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
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2-[[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065783
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
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2-[(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 29065772
2-[[5-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 113400037
2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 62876224
2-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
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2-[[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 65216105
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 859864
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
CID 136812235

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 136812459) is 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2c[nH]ccc2=O)o1.
What is the InChIKey of 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is PXCYQLHKNRJDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c13-6-1-2-10-3-5(6)8-11-12-9(16-8)17-4-7(14)15/h1-3H,4H2,(H,10,13)(H,14,15).
What are the key properties of 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 253.24 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 136812459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).