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

C18H11Cl2F3N4O2S2 — CID 5054202

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

2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 5054202) has the molecular formula C18H11Cl2F3N4O2S2 and a molecular weight of 507.35 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 5054202
• Molecular Formula: C18H11Cl2F3N4O2S2
• Molecular Weight: 507.35 g/mol
• Exact Mass: 505.97
• IUPAC Name: 2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H11Cl2F3N4O2S2/c19-9-5-6-10(12(20)7-9)15(29)25-16-26-27-17(31-16)30-8-14(28)24-13-4-2-1-3-11(13)18(21,22)23/h1-7H,8H2,(H,24,28)(H,25,26,29)
• InChIKey: RLNUXRDRHWUDFJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.35
LogP ≤ 5	5.85
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 2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 5054202) is 2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)Nc1ccccc1C(F)(F)F.

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

The InChIKey is RLNUXRDRHWUDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N4O2S2/c19-9-5-6-10(12(20)7-9)15(29)25-16-26-27-17(31-16)30-8-14(28)24-13-4-2-1-3-11(13)18(21,22)23/h1-7H,8H2,(H,24,28)(H,25,26,29).

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

2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 507.35 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 5054202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).