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

C13H9N3O3S — CID 62876224

IUPAC2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cccc3ncccc23)o1
InChIInChI=1S/C13H9N3O3S/c17-11(18)7-20-13-16-15-12(19-13)9-3-1-5-10-8(9)4-2-6-14-10/h1-6H,7H2,(H,17,18)
InChIKeyYCKQKDCPXIMZJB-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.46
Rot. Bonds4

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

2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid (PubChem CID 62876224) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
PubChem CID62876224
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cccc3ncccc23)o1
InChIInChI=1S/C13H9N3O3S/c17-11(18)7-20-13-16-15-12(19-13)9-3-1-5-10-8(9)4-2-6-14-10/h1-6H,7H2,(H,17,18)
InChIKeyYCKQKDCPXIMZJB-UHFFFAOYSA-N
XLogP2.46
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065783
2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole
CID 62849537
2-(5-quinolin-5-ylfuran-2-yl)acetic acid
CID 171059952
2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 79749730
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
2-(4-methylphenyl)-5-quinolin-5-yl-1,3,4-oxadiazole
CID 177007625
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
2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 136812459
2,5-di(quinolin-4-yl)-1,3,4-oxadiazole
CID 143438590
2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074546
2-(1-quinolin-5-ylimidazol-2-yl)sulfanylacetic acid
CID 29063446

Frequently Asked Questions

What is the IUPAC name of 2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid (CID 62876224) is 2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2cccc3ncccc23)o1.
What is the InChIKey of 2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is YCKQKDCPXIMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c17-11(18)7-20-13-16-15-12(19-13)9-3-1-5-10-8(9)4-2-6-14-10/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid?
2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 287.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 62876224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).