4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

C15H16ClFN2O3S — CID 139557901

IUPAC4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCC(C)(F)c1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O3S/c1-15(2,17)9-5-6-10(11(16)8-9)13-18-19-14(22-13)23-7-3-4-12(20)21/h5-6,8H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyCYYLCWKWZHKSKM-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.55
Rot. Bonds7

About 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 139557901) has the molecular formula C15H16ClFN2O3S and a molecular weight of 358.82 g/mol. Its IUPAC name is 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID139557901
Molecular FormulaC15H16ClFN2O3S
Molecular Weight358.82 g/mol
Exact Mass358.06
IUPAC Name4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCC(C)(F)c1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O3S/c1-15(2,17)9-5-6-10(11(16)8-9)13-18-19-14(22-13)23-7-3-4-12(20)21/h5-6,8H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyCYYLCWKWZHKSKM-UHFFFAOYSA-N
XLogP4.55
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-(2-Chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 118355102
4-((5-(2,4-Dichlorophenyl)-1,3,4-oxadiazol-2-yl)thio)butanoic acid
CID 118355103
4-[[5-(2-Chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557914
4-[[5-(2-Chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557968
4-[[5-[2-Chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568668
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-(4-Bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 155560330
3-[[5-(2,4-Dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 155562904
4-[[5-(2-Chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 155565943
3-[[5-(2-Chloro-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 155569418

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 139557901) is 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is CC(C)(F)c1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1.
What is the InChIKey of 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is CYYLCWKWZHKSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O3S/c1-15(2,17)9-5-6-10(11(16)8-9)13-18-19-14(22-13)23-7-3-4-12(20)21/h5-6,8H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 358.82 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 139557901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).