2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C11H8Cl2N2O3S — CID 45134896

IUPAC2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2Cl)o1)C(=O)O
InChIInChI=1S/C11H8Cl2N2O3S/c1-5(10(16)17)19-11-15-14-9(18-11)7-3-2-6(12)4-8(7)13/h2-5H,1H3,(H,16,17)
InChIKeyTYPITVWQMOPJQL-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.61
Rot. Bonds4

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

2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 45134896) has the molecular formula C11H8Cl2N2O3S and a molecular weight of 319.17 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID45134896
Molecular FormulaC11H8Cl2N2O3S
Molecular Weight319.17 g/mol
Exact Mass317.96
IUPAC Name2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2Cl)o1)C(=O)O
InChIInChI=1S/C11H8Cl2N2O3S/c1-5(10(16)17)19-11-15-14-9(18-11)7-3-2-6(12)4-8(7)13/h2-5H,1H3,(H,16,17)
InChIKeyTYPITVWQMOPJQL-UHFFFAOYSA-N
XLogP3.61
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9484267
(2R)-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484411
(2S)-N-(2,4-dichlorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7682860
(2R)-N-(2,4-dichlorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7682861
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
(2S)-N-(4-chloro-2-fluorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889751
(2R)-N-(3-chlorophenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7443787
(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484184
(2S)-1-(3-chlorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 25387483
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 41156520
2-benzylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 562598
(2R)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7444226

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 45134896) is 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nnc(-c2ccc(Cl)cc2Cl)o1)C(=O)O.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is TYPITVWQMOPJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O3S/c1-5(10(16)17)19-11-15-14-9(18-11)7-3-2-6(12)4-8(7)13/h2-5H,1H3,(H,16,17).
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 319.17 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 45134896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).