5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole

C12H12F3N3O4S2 — CID 15982640

IUPAC5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole
SMILESCOCCS(=O)(=O)c1nc(Oc2cc(C(F)(F)F)cc(C)n2)ns1
InChIInChI=1S/C12H12F3N3O4S2/c1-7-5-8(12(13,14)15)6-9(16-7)22-10-17-11(23-18-10)24(19,20)4-3-21-2/h5-6H,3-4H2,1-2H3
InChIKeyDDMMCJLMAGMXJO-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.47
Rot. Bonds6

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

5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole (PubChem CID 15982640) has the molecular formula C12H12F3N3O4S2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole
PubChem CID15982640
Molecular FormulaC12H12F3N3O4S2
Molecular Weight383.37 g/mol
Exact Mass383.02
IUPAC Name5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole
SMILESCOCCS(=O)(=O)c1nc(Oc2cc(C(F)(F)F)cc(C)n2)ns1
InChIInChI=1S/C12H12F3N3O4S2/c1-7-5-8(12(13,14)15)6-9(16-7)22-10-17-11(23-18-10)24(19,20)4-3-21-2/h5-6H,3-4H2,1-2H3
InChIKeyDDMMCJLMAGMXJO-UHFFFAOYSA-N
XLogP2.47
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole?
The IUPAC name of 5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole (CID 15982640) is 5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole is COCCS(=O)(=O)c1nc(Oc2cc(C(F)(F)F)cc(C)n2)ns1.
What is the InChIKey of 5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole?
The InChIKey is DDMMCJLMAGMXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O4S2/c1-7-5-8(12(13,14)15)6-9(16-7)22-10-17-11(23-18-10)24(19,20)4-3-21-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole?
5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole has a molecular weight of 383.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfonyl)-3-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,4-thiadiazole is sourced from PubChem (CID 15982640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).