2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C18H14F3N3OS2 — CID 7119399

IUPAC2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccccc1-c1nsc(SCC(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H14F3N3OS2/c1-11-6-2-3-7-12(11)16-23-17(27-24-16)26-10-15(25)22-14-9-5-4-8-13(14)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyZOYLNYBSOHVXIE-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.26
Rot. Bonds5

About 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 7119399) has the molecular formula C18H14F3N3OS2 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID7119399
Molecular FormulaC18H14F3N3OS2
Molecular Weight409.46 g/mol
Exact Mass409.05
IUPAC Name2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccccc1-c1nsc(SCC(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H14F3N3OS2/c1-11-6-2-3-7-12(11)16-23-17(27-24-16)26-10-15(25)22-14-9-5-4-8-13(14)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyZOYLNYBSOHVXIE-UHFFFAOYSA-N
XLogP5.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 7119399) is 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccccc1-c1nsc(SCC(=O)Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZOYLNYBSOHVXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS2/c1-11-6-2-3-7-12(11)16-23-17(27-24-16)26-10-15(25)22-14-9-5-4-8-13(14)18(19,20)21/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 409.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 7119399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).