4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid

C14H11N5O3S — CID 3005518

IUPAC4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCn2nc(-c3cnccn3)oc2=S)cc1
InChIInChI=1S/C14H11N5O3S/c20-13(21)9-1-3-10(4-2-9)17-8-19-14(23)22-12(18-19)11-7-15-5-6-16-11/h1-7,17H,8H2,(H,20,21)
InChIKeyHFNDMAZKTZGSHN-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.43
Rot. Bonds5

About 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid

4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid (PubChem CID 3005518) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid
PubChem CID3005518
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCn2nc(-c3cnccn3)oc2=S)cc1
InChIInChI=1S/C14H11N5O3S/c20-13(21)9-1-3-10(4-2-9)17-8-19-14(23)22-12(18-19)11-7-15-5-6-16-11/h1-7,17H,8H2,(H,20,21)
InChIKeyHFNDMAZKTZGSHN-UHFFFAOYSA-N
XLogP2.43
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid (CID 3005518) is 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid is O=C(O)c1ccc(NCn2nc(-c3cnccn3)oc2=S)cc1.
What is the InChIKey of 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid?
The InChIKey is HFNDMAZKTZGSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c20-13(21)9-1-3-10(4-2-9)17-8-19-14(23)22-12(18-19)11-7-15-5-6-16-11/h1-7,17H,8H2,(H,20,21).
What are the key properties of 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid?
4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid has a molecular weight of 329.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyrazin-2-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 3005518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).