[4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate

C22H12N2O6S — CID 2425198

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(Oc1ccc(-c2nnco2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H12N2O6S/c25-20-16-3-1-2-4-18(16)31(27,28)19-11-14(7-10-17(19)20)22(26)30-15-8-5-13(6-9-15)21-24-23-12-29-21/h1-12H
InChIKeyZUCLGUKPBAGWSK-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.33
Rot. Bonds3

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2425198) has the molecular formula C22H12N2O6S and a molecular weight of 432.41 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2425198
Molecular FormulaC22H12N2O6S
Molecular Weight432.41 g/mol
Exact Mass432.04
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(Oc1ccc(-c2nnco2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H12N2O6S/c25-20-16-3-1-2-4-18(16)31(27,28)19-11-14(7-10-17(19)20)22(26)30-15-8-5-13(6-9-15)21-24-23-12-29-21/h1-12H
InChIKeyZUCLGUKPBAGWSK-UHFFFAOYSA-N
XLogP3.33
TPSA116.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2425198) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(Oc1ccc(-c2nnco2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is ZUCLGUKPBAGWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O6S/c25-20-16-3-1-2-4-18(16)31(27,28)19-11-14(7-10-17(19)20)22(26)30-15-8-5-13(6-9-15)21-24-23-12-29-21/h1-12H.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 432.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2425198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).