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

C17H14N2O3S — CID 92644550

IUPAC3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cccc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1
InChIInChI=1S/C17H14N2O3S/c1-11-4-2-6-13(8-11)15-18-19-17(22-15)23-10-12-5-3-7-14(9-12)16(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyIHIZFCFIPTYNBJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.04
Rot. Bonds5

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

3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 92644550) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID92644550
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cccc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1
InChIInChI=1S/C17H14N2O3S/c1-11-4-2-6-13(8-11)15-18-19-17(22-15)23-10-12-5-3-7-14(9-12)16(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyIHIZFCFIPTYNBJ-UHFFFAOYSA-N
XLogP4.04
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(3-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 8708326
3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631136
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 861640
3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6957488
3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6978509
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7417171
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 4241304
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
1-(azepan-1-yl)-3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 851250

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 92644550) is 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is Cc1cccc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1.
What is the InChIKey of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is IHIZFCFIPTYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11-4-2-6-13(8-11)15-18-19-17(22-15)23-10-12-5-3-7-14(9-12)16(20)21/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 326.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 92644550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).