3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid

C12H11ClN2O3S — CID 43238084

IUPAC3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H11ClN2O3S/c13-9-3-1-8(2-4-9)12-15-14-10(18-12)7-19-6-5-11(16)17/h1-4H,5-7H2,(H,16,17)
InChIKeyROWQIPCVGMLEIJ-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.10
Rot. Bonds6

About 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid (PubChem CID 43238084) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid
PubChem CID43238084
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H11ClN2O3S/c13-9-3-1-8(2-4-9)12-15-14-10(18-12)7-19-6-5-11(16)17/h1-4H,5-7H2,(H,16,17)
InChIKeyROWQIPCVGMLEIJ-UHFFFAOYSA-N
XLogP3.10
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104448
(2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol
CID 97078393
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate
CID 75510883
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139620
2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
CID 62637417
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-(3-methylbut-2-enyl)propanamide
CID 86819551
N-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334653
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
CID 66217802

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid (CID 43238084) is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is ROWQIPCVGMLEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c13-9-3-1-8(2-4-9)12-15-14-10(18-12)7-19-6-5-11(16)17/h1-4H,5-7H2,(H,16,17).
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid?
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 298.75 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43238084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).