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

C19H12F6N4O2S2 — CID 44956972

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

N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 44956972) has the molecular formula C19H12F6N4O2S2 and a molecular weight of 506.45 g/mol. Its IUPAC name is N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 44956972
• Molecular Formula: C19H12F6N4O2S2
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.03
• IUPAC Name: N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H12F6N4O2S2/c20-18(21,22)11-5-3-4-10(8-11)15(31)27-16-28-29-17(33-16)32-9-14(30)26-13-7-2-1-6-12(13)19(23,24)25/h1-8H,9H2,(H,26,30)(H,27,28,31)
• InChIKey: HYHYPBOYWHWJBG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	5.56
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 N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide (CID 44956972) is N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(CSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1)Nc1ccccc1C(F)(F)F.

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

The InChIKey is HYHYPBOYWHWJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O2S2/c20-18(21,22)11-5-3-4-10(8-11)15(31)27-16-28-29-17(33-16)32-9-14(30)26-13-7-2-1-6-12(13)19(23,24)25/h1-8H,9H2,(H,26,30)(H,27,28,31).

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

N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 506.45 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44956972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).