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

C18H10Cl3F3N4O2S2 — CID 44956982

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

3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 44956982) has the molecular formula C18H10Cl3F3N4O2S2 and a molecular weight of 541.79 g/mol. Its IUPAC name is 3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 44956982
• Molecular Formula: C18H10Cl3F3N4O2S2
• Molecular Weight: 541.79 g/mol
• Exact Mass: 539.93
• IUPAC Name: 3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2cc(Cl)cc(Cl)c2)s1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C18H10Cl3F3N4O2S2/c19-10-3-8(4-11(20)6-10)15(30)26-16-27-28-17(32-16)31-7-14(29)25-13-5-9(18(22,23)24)1-2-12(13)21/h1-6H,7H2,(H,25,29)(H,26,27,30)
• InChIKey: DBAHLORTCXZUKN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.79
LogP ≤ 5	6.50
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 3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 44956982) is 3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2cc(Cl)cc(Cl)c2)s1)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is DBAHLORTCXZUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3F3N4O2S2/c19-10-3-8(4-11(20)6-10)15(30)26-16-27-28-17(32-16)31-7-14(29)25-13-5-9(18(22,23)24)1-2-12(13)21/h1-6H,7H2,(H,25,29)(H,26,27,30).

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

3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 541.79 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 44956982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).