2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole

C16H10F6N4O2S2 — CID 126732588

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nnc(-c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C16H10F6N4O2S2/c1-2-30(27,28)10-5-9(15(17,18)19)7-24-12(10)14-26-25-13(29-14)8-3-4-11(23-6-8)16(20,21)22/h3-7H,2H2,1H3
InChIKeyLYFFCZCYAGDZKE-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.49
Rot. Bonds4

About 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole (PubChem CID 126732588) has the molecular formula C16H10F6N4O2S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole
PubChem CID126732588
Molecular FormulaC16H10F6N4O2S2
Molecular Weight468.40 g/mol
Exact Mass468.01
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nnc(-c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C16H10F6N4O2S2/c1-2-30(27,28)10-5-9(15(17,18)19)7-24-12(10)14-26-25-13(29-14)8-3-4-11(23-6-8)16(20,21)22/h3-7H,2H2,1H3
InChIKeyLYFFCZCYAGDZKE-UHFFFAOYSA-N
XLogP4.49
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole with MolForge

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Related Compounds

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619153
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619151
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 134306727
3-ethylsulfonyl-2-[5-(6-fluoro-3-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040706
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
CID 154619154
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine
CID 118490947
4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile
CID 130286778
6-[3-ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290916
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,3]oxazolo[5,4-b]pyridine
CID 90268447
2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118656836
6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137378448

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole (CID 126732588) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nnc(-c2ccc(C(F)(F)F)nc2)s1.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole?
The InChIKey is LYFFCZCYAGDZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N4O2S2/c1-2-30(27,28)10-5-9(15(17,18)19)7-24-12(10)14-26-25-13(29-14)8-3-4-11(23-6-8)16(20,21)22/h3-7H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole has a molecular weight of 468.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole is sourced from PubChem (CID 126732588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).