(2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

C11H7Cl2N2O3S- — CID 9484267

IUPAC(2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESC[C@H](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)/p-1/t5-/m0/s1
InChIKeyTYPITVWQMOPJQL-YFKPBYRVSA-M
MW318.16 g/mol
LogP2.27
Rot. Bonds4

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

(2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 9484267) has the molecular formula C11H7Cl2N2O3S- and a molecular weight of 318.16 g/mol. Its IUPAC name is (2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID9484267
Molecular FormulaC11H7Cl2N2O3S-
Molecular Weight318.16 g/mol
Exact Mass316.96
IUPAC Name(2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESC[C@H](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)/p-1/t5-/m0/s1
InChIKeyTYPITVWQMOPJQL-YFKPBYRVSA-M
XLogP2.27
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 45134896
(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
(2R)-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484411
(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-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4254101
N-(2,4-dichlorophenyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 135710088
(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
2-(3-chlorophenyl)sulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 141232311
N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-propan-2-ylsulfanylbenzamide
CID 43977085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of (2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 9484267) is (2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for (2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for (2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)o1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is TYPITVWQMOPJQL-YFKPBYRVSA-M. 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)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
(2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 318.16 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 9484267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).