6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

C26H20F2N6O3S2 — CID 59201995

About 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59201995) has the molecular formula C26H20F2N6O3S2 and a molecular weight of 566.62 g/mol. Its IUPAC name is 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59201995
• Molecular Formula: C26H20F2N6O3S2
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.10
• IUPAC Name: 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3cccc(F)c3F)n2)c(C#N)c1-c1ccc(OCC(O)CO)cc1
• InChI: InChI=1S/C26H20F2N6O3S2/c1-31-23-21(14-5-7-17(8-6-14)37-11-16(36)10-35)18(9-29)25(34-24(23)30)38-12-15-13-39-26(32-15)33-20-4-2-3-19(27)22(20)28/h2-8,13,16,35-36H,10-12H2,(H2,30,34)(H,32,33)
• InChIKey: WJRXGZLUNCQGOB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (CID 59201995) is 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3cccc(F)c3F)n2)c(C#N)c1-c1ccc(OCC(O)CO)cc1.

What is the InChIKey of 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is WJRXGZLUNCQGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O3S2/c1-31-23-21(14-5-7-17(8-6-14)37-11-16(36)10-35)18(9-29)25(34-24(23)30)38-12-15-13-39-26(32-15)33-20-4-2-3-19(27)22(20)28/h2-8,13,16,35-36H,10-12H2,(H2,30,34)(H,32,33).

What are the key properties of 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?

6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 566.62 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2,3-dihydroxypropoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59201995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).