3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile

C25H24F2N2S2 — CID 162549910

About 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile

3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile (PubChem CID 162549910) has the molecular formula C25H24F2N2S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile.

Molecular Properties

• Compound Name: 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile
• PubChem CID: 162549910
• Molecular Formula: C25H24F2N2S2
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.13
• IUPAC Name: 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile
• SMILES: C=CC(F)(F)c1ccc(-c2nc(C)c(CSc3ccc(C(C)(C)CC#N)cc3)s2)cc1
• InChI: InChI=1S/C25H24F2N2S2/c1-5-25(26,27)20-8-6-18(7-9-20)23-29-17(2)22(31-23)16-30-21-12-10-19(11-13-21)24(3,4)14-15-28/h5-13H,1,14,16H2,2-4H3
• InChIKey: BLVILPZPZAFYSG-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 36.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile?

The IUPAC name of 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile (CID 162549910) is 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile.

What is the SMILES notation for 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile?

The canonical SMILES for 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile is C=CC(F)(F)c1ccc(-c2nc(C)c(CSc3ccc(C(C)(C)CC#N)cc3)s2)cc1.

What is the InChIKey of 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile?

The InChIKey is BLVILPZPZAFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2S2/c1-5-25(26,27)20-8-6-18(7-9-20)23-29-17(2)22(31-23)16-30-21-12-10-19(11-13-21)24(3,4)14-15-28/h5-13H,1,14,16H2,2-4H3.

What are the key properties of 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile?

3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile has a molecular weight of 454.61 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[4-(1,1-difluoroprop-2-enyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-3-methylbutanenitrile is sourced from PubChem (CID 162549910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).