methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate

C14H15ClN2O4S — CID 139557948

IUPACmethyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSc1nnc(-c2ccc(OC)cc2Cl)o1
InChIInChI=1S/C14H15ClN2O4S/c1-19-9-5-6-10(11(15)8-9)13-16-17-14(21-13)22-7-3-4-12(18)20-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyXNQAWGWYPBNREW-UHFFFAOYSA-N
MW342.80 g/mol
LogP3.44
Rot. Bonds7

About methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate

methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (PubChem CID 139557948) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
PubChem CID139557948
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Namemethyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSc1nnc(-c2ccc(OC)cc2Cl)o1
InChIInChI=1S/C14H15ClN2O4S/c1-19-9-5-6-10(11(15)8-9)13-16-17-14(21-13)22-7-3-4-12(18)20-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyXNQAWGWYPBNREW-UHFFFAOYSA-N
XLogP3.44
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate with MolForge

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Related Compounds

methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557974
4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568657
tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557916
tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557940
4-[[5-(2-chloro-4-cyclopropyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557969
ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 78790026
2-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7648148
N-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4017251
4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557966
3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 118355081
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9165928

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (CID 139557948) is methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is COC(=O)CCCSc1nnc(-c2ccc(OC)cc2Cl)o1.
What is the InChIKey of methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is XNQAWGWYPBNREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-19-9-5-6-10(11(15)8-9)13-16-17-14(21-13)22-7-3-4-12(18)20-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 342.80 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 139557948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).