2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid

C16H13N3O3S — CID 6539718

IUPAC2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C16H13N3O3S/c20-14(21)9-11-1-3-12(4-2-11)10-23-16-19-18-15(22-16)13-5-7-17-8-6-13/h1-8H,9-10H2,(H,20,21)
InChIKeyPKOWPPDOTGNHAD-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.05
Rot. Bonds6

About 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid

2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 6539718) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid
PubChem CID6539718
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C16H13N3O3S/c20-14(21)9-11-1-3-12(4-2-11)10-23-16-19-18-15(22-16)13-5-7-17-8-6-13/h1-8H,9-10H2,(H,20,21)
InChIKeyPKOWPPDOTGNHAD-UHFFFAOYSA-N
XLogP3.05
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid (CID 6539718) is 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid is O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is PKOWPPDOTGNHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-14(21)9-11-1-3-12(4-2-11)10-23-16-19-18-15(22-16)13-5-7-17-8-6-13/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid?
2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 327.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 6539718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).