4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

C15H15ClN2O3S — CID 139557914

IUPAC4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2cccc(C3CC3)c2Cl)o1
InChIInChI=1S/C15H15ClN2O3S/c16-13-10(9-6-7-9)3-1-4-11(13)14-17-18-15(21-14)22-8-2-5-12(19)20/h1,3-4,9H,2,5-8H2,(H,19,20)
InChIKeyOIOPOFFXHBHHEC-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.22
Rot. Bonds7

About 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 139557914) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID139557914
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2cccc(C3CC3)c2Cl)o1
InChIInChI=1S/C15H15ClN2O3S/c16-13-10(9-6-7-9)3-1-4-11(13)14-17-18-15(21-14)22-8-2-5-12(19)20/h1,3-4,9H,2,5-8H2,(H,19,20)
InChIKeyOIOPOFFXHBHHEC-UHFFFAOYSA-N
XLogP4.22
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 139557914) is 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is O=C(O)CCCSc1nnc(-c2cccc(C3CC3)c2Cl)o1.
What is the InChIKey of 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is OIOPOFFXHBHHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c16-13-10(9-6-7-9)3-1-4-11(13)14-17-18-15(21-14)22-8-2-5-12(19)20/h1,3-4,9H,2,5-8H2,(H,19,20).
What are the key properties of 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 338.82 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 139557914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).