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

C14H15ClN2O4S — CID 139568657

IUPAC4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCCOc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4S/c1-2-20-9-5-6-10(11(15)8-9)13-16-17-14(21-13)22-7-3-4-12(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyUTOAAHPWBCEUDK-UHFFFAOYSA-N
MW342.80 g/mol
LogP3.75
Rot. Bonds8

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

4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 139568657) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID139568657
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCCOc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4S/c1-2-20-9-5-6-10(11(15)8-9)13-16-17-14(21-13)22-7-3-4-12(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyUTOAAHPWBCEUDK-UHFFFAOYSA-N
XLogP3.75
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid with MolForge

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Related Compounds

4-[[5-(2-chloro-4-cyclopropyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557969
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557948
tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557916
4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557966
methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557974
3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 118355081
tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557940
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 861511
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 4242949
4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557932
ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 78790026

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 139568657) is 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is CCOc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1.
What is the InChIKey of 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is UTOAAHPWBCEUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-2-20-9-5-6-10(11(15)8-9)13-16-17-14(21-13)22-7-3-4-12(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 342.80 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 139568657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).