4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C19H15F3N4O2S2 — CID 18561267

About 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18561267) has the molecular formula C19H15F3N4O2S2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 18561267
• Molecular Formula: C19H15F3N4O2S2
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.06
• IUPAC Name: 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)s2)cc1
• InChI: InChI=1S/C19H15F3N4O2S2/c1-11-5-7-12(8-6-11)16(28)24-17-25-26-18(30-17)29-10-15(27)23-14-4-2-3-13(9-14)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,24,25,28)
• InChIKey: MRKFXYHEBSUQFY-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 18561267) is 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)s2)cc1.

What is the InChIKey of 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is MRKFXYHEBSUQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S2/c1-11-5-7-12(8-6-11)16(28)24-17-25-26-18(30-17)29-10-15(27)23-14-4-2-3-13(9-14)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,24,25,28).

What are the key properties of 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 452.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18561267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).