4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid

C18H16N2O3S — CID 859598

IUPAC4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(C)cc(-c2nnc(SCc3ccc(C(=O)O)cc3)o2)c1
InChIInChI=1S/C18H16N2O3S/c1-11-7-12(2)9-15(8-11)16-19-20-18(23-16)24-10-13-3-5-14(6-4-13)17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyGZVRTQCOSBIBFK-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.34
Rot. Bonds5

About 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid

4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 859598) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID859598
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(C)cc(-c2nnc(SCc3ccc(C(=O)O)cc3)o2)c1
InChIInChI=1S/C18H16N2O3S/c1-11-7-12(2)9-15(8-11)16-19-20-18(23-16)24-10-13-3-5-14(6-4-13)17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyGZVRTQCOSBIBFK-UHFFFAOYSA-N
XLogP4.34
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

4-(5-Phenyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 596995
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 351190
4-[[5-(2-Chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 118355102
4-(5-(2-Methylphenyl)-1,3,4-oxadiazol-2-yl)benzoic acid
CID 16227570
Butyl {[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
CID 3124448
4-[[5-(2-Chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 155510866
4-[[5-(2-Chloro-4-ethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 155531528
3-[[5-(2-Chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 155554000
4-[[5-(2-Chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 155565943
4-({[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]thio}methyl)benzoic acid
CID 967608
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic Acid
CID 967677
2-[(2-Fluorobenzyl)thio]-5-phenyl-1,3,4-oxadiazole
CID 783687

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 859598) is 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is Cc1cc(C)cc(-c2nnc(SCc3ccc(C(=O)O)cc3)o2)c1.
What is the InChIKey of 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is GZVRTQCOSBIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-7-12(2)9-15(8-11)16-19-20-18(23-16)24-10-13-3-5-14(6-4-13)17(21)22/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 859598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).