2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C11H8F3N3OS2 — CID 24715522

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESNc1nnc(SCC(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C11H8F3N3OS2/c12-11(13,14)7-3-1-2-6(4-7)8(18)5-19-10-17-16-9(15)20-10/h1-4H,5H2,(H2,15,16)
InChIKeyXLPOUYVYJQEYSF-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.11
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 24715522) has the molecular formula C11H8F3N3OS2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID24715522
Molecular FormulaC11H8F3N3OS2
Molecular Weight319.33 g/mol
Exact Mass319.01
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESNc1nnc(SCC(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C11H8F3N3OS2/c12-11(13,14)7-3-1-2-6(4-7)8(18)5-19-10-17-16-9(15)20-10/h1-4H,5H2,(H2,15,16)
InChIKeyXLPOUYVYJQEYSF-UHFFFAOYSA-N
XLogP3.11
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 24715522) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone is Nc1nnc(SCC(=O)c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XLPOUYVYJQEYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS2/c12-11(13,14)7-3-1-2-6(4-7)8(18)5-19-10-17-16-9(15)20-10/h1-4H,5H2,(H2,15,16).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 319.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 24715522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).