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

C13H11F3N4O2S2 — CID 2295128

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H11F3N4O2S2/c1-7(21)17-11-19-20-12(24-11)23-6-10(22)18-9-5-3-2-4-8(9)13(14,15)16/h2-5H,6H2,1H3,(H,18,22)(H,17,19,21)
InChIKeyPSMMIDVQMVLNTN-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.25
Rot. Bonds5

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

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2295128) has the molecular formula C13H11F3N4O2S2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2295128
Molecular FormulaC13H11F3N4O2S2
Molecular Weight376.39 g/mol
Exact Mass376.03
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H11F3N4O2S2/c1-7(21)17-11-19-20-12(24-11)23-6-10(22)18-9-5-3-2-4-8(9)13(14,15)16/h2-5H,6H2,1H3,(H,18,22)(H,17,19,21)
InChIKeyPSMMIDVQMVLNTN-UHFFFAOYSA-N
XLogP3.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2295128) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PSMMIDVQMVLNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2S2/c1-7(21)17-11-19-20-12(24-11)23-6-10(22)18-9-5-3-2-4-8(9)13(14,15)16/h2-5H,6H2,1H3,(H,18,22)(H,17,19,21).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 376.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2295128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).