S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate

C16H9ClF3N3O2S — CID 2795773

IUPACS-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate
SMILESCc1nc(C(F)(F)F)ccc1-c1nnc(SC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H9ClF3N3O2S/c1-8-11(6-7-12(21-8)16(18,19)20)13-22-23-15(25-13)26-14(24)9-2-4-10(17)5-3-9/h2-7H,1H3
InChIKeyWAYHJVKXLKNEPZ-UHFFFAOYSA-N
MW399.78 g/mol
LogP5.04
Rot. Bonds3

About S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate

S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate (PubChem CID 2795773) has the molecular formula C16H9ClF3N3O2S and a molecular weight of 399.78 g/mol. Its IUPAC name is S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate
PubChem CID2795773
Molecular FormulaC16H9ClF3N3O2S
Molecular Weight399.78 g/mol
Exact Mass399.01
IUPAC NameS-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate
SMILESCc1nc(C(F)(F)F)ccc1-c1nnc(SC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H9ClF3N3O2S/c1-8-11(6-7-12(21-8)16(18,19)20)13-22-23-15(25-13)26-14(24)9-2-4-10(17)5-3-9/h2-7H,1H3
InChIKeyWAYHJVKXLKNEPZ-UHFFFAOYSA-N
XLogP5.04
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.78
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate?
The IUPAC name of S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate (CID 2795773) is S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate.
What is the SMILES notation for S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate?
The canonical SMILES for S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate is Cc1nc(C(F)(F)F)ccc1-c1nnc(SC(=O)c2ccc(Cl)cc2)o1.
What is the InChIKey of S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate?
The InChIKey is WAYHJVKXLKNEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O2S/c1-8-11(6-7-12(21-8)16(18,19)20)13-22-23-15(25-13)26-14(24)9-2-4-10(17)5-3-9/h2-7H,1H3.
What are the key properties of S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate?
S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate has a molecular weight of 399.78 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl] 4-chlorobenzenecarbothioate is sourced from PubChem (CID 2795773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).