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

C17H12F3N3O2S2 — CID 7119285

IUPAC2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2)ns1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12F3N3O2S2/c18-17(19,20)25-13-8-6-12(7-9-13)21-14(24)10-26-16-22-15(23-27-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24)
InChIKeyIFJQLOJLGYRDAF-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.83
Rot. Bonds6

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

2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 7119285) has the molecular formula C17H12F3N3O2S2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID7119285
Molecular FormulaC17H12F3N3O2S2
Molecular Weight411.43 g/mol
Exact Mass411.03
IUPAC Name2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2)ns1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12F3N3O2S2/c18-17(19,20)25-13-8-6-12(7-9-13)21-14(24)10-26-16-22-15(23-27-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24)
InChIKeyIFJQLOJLGYRDAF-UHFFFAOYSA-N
XLogP4.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 7119285) is 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSc1nc(-c2ccccc2)ns1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is IFJQLOJLGYRDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S2/c18-17(19,20)25-13-8-6-12(7-9-13)21-14(24)10-26-16-22-15(23-27-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24).
What are the key properties of 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 411.43 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 7119285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).