4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

C13H12F3N3O3S — CID 99613189

IUPAC4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESO=C(NCCOCC(F)(F)F)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C13H12F3N3O3S/c14-13(15,16)7-21-6-5-17-10(20)8-1-3-9(4-2-8)11-18-19-12(23)22-11/h1-4H,5-7H2,(H,17,20)(H,19,23)
InChIKeyOJCYWPGOEFEFDW-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.71
Rot. Bonds6

About 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (PubChem CID 99613189) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
PubChem CID99613189
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESO=C(NCCOCC(F)(F)F)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C13H12F3N3O3S/c14-13(15,16)7-21-6-5-17-10(20)8-1-3-9(4-2-8)11-18-19-12(23)22-11/h1-4H,5-7H2,(H,17,20)(H,19,23)
InChIKeyOJCYWPGOEFEFDW-UHFFFAOYSA-N
XLogP2.71
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The IUPAC name of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (CID 99613189) is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.
What is the SMILES notation for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The canonical SMILES for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is O=C(NCCOCC(F)(F)F)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The InChIKey is OJCYWPGOEFEFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c14-13(15,16)7-21-6-5-17-10(20)8-1-3-9(4-2-8)11-18-19-12(23)22-11/h1-4H,5-7H2,(H,17,20)(H,19,23).
What are the key properties of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide has a molecular weight of 347.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is sourced from PubChem (CID 99613189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).