2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid

C24H28N2O4S — CID 58845436

About 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58845436) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 58845436
• Molecular Formula: C24H28N2O4S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.18
• IUPAC Name: 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)oc2=S)cc1C
• InChI: InChI=1S/C24H28N2O4S/c1-16-8-9-19(14-17(16)2)15-26-23(31)29-21(25-26)7-5-6-18-10-12-20(13-11-18)30-24(3,4)22(27)28/h8-14H,5-7,15H2,1-4H3,(H,27,28)
• InChIKey: GFDLOLKRJRFVLY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 58845436) is 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid is Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)oc2=S)cc1C.

What is the InChIKey of 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is GFDLOLKRJRFVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-16-8-9-19(14-17(16)2)15-26-23(31)29-21(25-26)7-5-6-18-10-12-20(13-11-18)30-24(3,4)22(27)28/h8-14H,5-7,15H2,1-4H3,(H,27,28).

What are the key properties of 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid?

2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 440.57 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58845436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).