4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide

C23H18F3N3O2S2 — CID 135757122

About 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide

4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 135757122) has the molecular formula C23H18F3N3O2S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
• PubChem CID: 135757122
• Molecular Formula: C23H18F3N3O2S2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.08
• IUPAC Name: 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
• SMILES: O=C(CCCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H18F3N3O2S2/c24-23(25,26)16-7-2-4-9-18(16)28-20(30)10-5-11-29-21(31)19(33-22(29)32)12-14-13-27-17-8-3-1-6-15(14)17/h1-4,6-9,12-13,31H,5,10-11H2,(H,28,30)/b14-12-
• InChIKey: JRGRJMRTRBCHMR-OWBHPGMISA-N
• XLogP: 6.68
• TPSA: 66.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide?

The IUPAC name of 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide (CID 135757122) is 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide.

What is the SMILES notation for 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide?

The canonical SMILES for 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide is O=C(CCCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide?

The InChIKey is JRGRJMRTRBCHMR-OWBHPGMISA-N. The full InChI is InChI=1S/C23H18F3N3O2S2/c24-23(25,26)16-7-2-4-9-18(16)28-20(30)10-5-11-29-21(31)19(33-22(29)32)12-14-13-27-17-8-3-1-6-15(14)17/h1-4,6-9,12-13,31H,5,10-11H2,(H,28,30)/b14-12-.

What are the key properties of 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide?

4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 489.54 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 135757122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).