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

C14H15ClN2O3S — CID 105353798

IUPAC2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1nnc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C14H15ClN2O3S/c1-8(2)12(14(18)19)21-7-11-16-17-13(20-11)9-5-3-4-6-10(9)15/h3-6,8,12H,7H2,1-2H3,(H,18,19)
InChIKeyYTSHJXPPJCKJNT-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.73
Rot. Bonds6

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

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105353798) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid
PubChem CID105353798
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1nnc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C14H15ClN2O3S/c1-8(2)12(14(18)19)21-7-11-16-17-13(20-11)9-5-3-4-6-10(9)15/h3-6,8,12H,7H2,1-2H3,(H,18,19)
InChIKeyYTSHJXPPJCKJNT-UHFFFAOYSA-N
XLogP3.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic 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

3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
CID 66136486
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-ol
CID 112695503
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
CID 81228990
4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 55156555
(1S)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1-phenylethanol
CID 97014842
N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methylpropanamide
CID 110321512
2-(2-chlorophenyl)-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 41488022
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319667
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 62821774
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,2-diphenyl-N-propylacetamide
CID 55361278
2-(2-methylphenyl)-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 110656446
4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 112844814

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid (CID 105353798) is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid is CC(C)C(SCc1nnc(-c2ccccc2Cl)o1)C(=O)O.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is YTSHJXPPJCKJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-8(2)12(14(18)19)21-7-11-16-17-13(20-11)9-5-3-4-6-10(9)15/h3-6,8,12H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid?
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 326.81 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105353798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).