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

C12H10Cl2N2O3S — CID 155562904

IUPAC3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1cc(-c2nnc(SCCC(=O)O)o2)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O3S/c1-6-4-7(9(14)5-8(6)13)11-15-16-12(19-11)20-3-2-10(17)18/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyIBDQQKNUSIWWFU-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.92
Rot. Bonds5

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

3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 155562904) has the molecular formula C12H10Cl2N2O3S and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID155562904
Molecular FormulaC12H10Cl2N2O3S
Molecular Weight333.20 g/mol
Exact Mass331.98
IUPAC Name3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1cc(-c2nnc(SCCC(=O)O)o2)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O3S/c1-6-4-7(9(14)5-8(6)13)11-15-16-12(19-11)20-3-2-10(17)18/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyIBDQQKNUSIWWFU-UHFFFAOYSA-N
XLogP3.92
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 155562904) is 3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is Cc1cc(-c2nnc(SCCC(=O)O)o2)c(Cl)cc1Cl.
What is the InChIKey of 3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is IBDQQKNUSIWWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3S/c1-6-4-7(9(14)5-8(6)13)11-15-16-12(19-11)20-3-2-10(17)18/h4-5H,2-3H2,1H3,(H,17,18).
What are the key properties of 3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 333.20 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,4-dichloro-5-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 155562904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).