tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate

C16H19ClN2O4S — CID 139557940

IUPACtert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCC(C)(C)OC(=O)CCCSc1nnc(-c2ccc(O)cc2Cl)o1
InChIInChI=1S/C16H19ClN2O4S/c1-16(2,3)23-13(21)5-4-8-24-15-19-18-14(22-15)11-7-6-10(20)9-12(11)17/h6-7,9,20H,4-5,8H2,1-3H3
InChIKeySXNLYJGWDPBTKM-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate

tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (PubChem CID 139557940) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
PubChem CID139557940
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Nametert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCC(C)(C)OC(=O)CCCSc1nnc(-c2ccc(O)cc2Cl)o1
InChIInChI=1S/C16H19ClN2O4S/c1-16(2,3)23-13(21)5-4-8-24-15-19-18-14(22-15)11-7-6-10(20)9-12(11)17/h6-7,9,20H,4-5,8H2,1-3H3
InChIKeySXNLYJGWDPBTKM-UHFFFAOYSA-N
XLogP4.31
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557916
methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557948
4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568657
methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557974
4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557966
4-[[5-(2-chloro-4-cyclopropyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557969
3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 118355081
tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78763965
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 861511
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4254101
benzyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1102828
2-(2,4-dichlorophenyl)-5-[6-(3-methyl-2H-imidazol-1-yl)hexylsulfanyl]-1,3,4-oxadiazole
CID 175744348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (CID 139557940) is tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is CC(C)(C)OC(=O)CCCSc1nnc(-c2ccc(O)cc2Cl)o1.
What is the InChIKey of tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is SXNLYJGWDPBTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4S/c1-16(2,3)23-13(21)5-4-8-24-15-19-18-14(22-15)11-7-6-10(20)9-12(11)17/h6-7,9,20H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 370.86 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 139557940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).