[4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate

C26H39FN2O2S — CID 67921119

IUPAC[4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2nnc(C(F)CCCCCC)s2)cc1
InChIInChI=1S/C26H39FN2O2S/c1-3-5-7-9-10-11-12-14-16-24(30)31-22-19-17-21(18-20-22)25-28-29-26(32-25)23(27)15-13-8-6-4-2/h17-20,23H,3-16H2,1-2H3
InChIKeyIWTCCWSSSYMCLS-UHFFFAOYSA-N
MW462.68 g/mol
LogP8.62
Rot. Bonds17

About [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate

[4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate (PubChem CID 67921119) has the molecular formula C26H39FN2O2S and a molecular weight of 462.68 g/mol. Its IUPAC name is [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate.

Molecular Properties

Compound Name[4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate
PubChem CID67921119
Molecular FormulaC26H39FN2O2S
Molecular Weight462.68 g/mol
Exact Mass462.27
IUPAC Name[4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2nnc(C(F)CCCCCC)s2)cc1
InChIInChI=1S/C26H39FN2O2S/c1-3-5-7-9-10-11-12-14-16-24(30)31-22-19-17-21(18-20-22)25-28-29-26(32-25)23(27)15-13-8-6-4-2/h17-20,23H,3-16H2,1-2H3
InChIKeyIWTCCWSSSYMCLS-UHFFFAOYSA-N
XLogP8.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
CID 23354791
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
(4-hexadecylphenyl) dodecanoate
CID 70230954
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873

Frequently Asked Questions

What is the IUPAC name of [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate?
The IUPAC name of [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate (CID 67921119) is [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate.
What is the SMILES notation for [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate?
The canonical SMILES for [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate is CCCCCCCCCCC(=O)Oc1ccc(-c2nnc(C(F)CCCCCC)s2)cc1.
What is the InChIKey of [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate?
The InChIKey is IWTCCWSSSYMCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN2O2S/c1-3-5-7-9-10-11-12-14-16-24(30)31-22-19-17-21(18-20-22)25-28-29-26(32-25)23(27)15-13-8-6-4-2/h17-20,23H,3-16H2,1-2H3.
What are the key properties of [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate?
[4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate has a molecular weight of 462.68 g/mol, XLogP of 8.62, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1-fluoroheptyl)-1,3,4-thiadiazol-2-yl]phenyl] undecanoate is sourced from PubChem (CID 67921119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).