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

C26H21FN6O3S2 — CID 59201963

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

6-amino-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59201963) has the molecular formula C26H21FN6O3S2 and a molecular weight of 548.63 g/mol. Its IUPAC name is 6-amino-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59201963
• Molecular Formula: C26H21FN6O3S2
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.11
• IUPAC Name: 6-amino-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3cccc(F)c3)n2)c(C#N)c1-c1ccc(OCC(O)CO)cc1
• InChI: InChI=1S/C26H21FN6O3S2/c1-30-23-22(15-5-7-20(8-6-15)36-12-19(35)11-34)21(10-28)25(33-24(23)29)37-13-18-14-38-26(32-18)31-17-4-2-3-16(27)9-17/h2-9,14,19,34-35H,11-13H2,(H2,29,33)(H,31,32)
• InChIKey: ONNUGGUWYPFZQK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.12
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-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (CID 59201963) is 6-amino-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3cccc(F)c3)n2)c(C#N)c1-c1ccc(OCC(O)CO)cc1.

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

The InChIKey is ONNUGGUWYPFZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3S2/c1-30-23-22(15-5-7-20(8-6-15)36-12-19(35)11-34)21(10-28)25(33-24(23)29)37-13-18-14-38-26(32-18)31-17-4-2-3-16(27)9-17/h2-9,14,19,34-35H,11-13H2,(H2,29,33)(H,31,32).

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

6-amino-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 548.63 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-(2,3-dihydroxypropoxy)phenyl]-2-[[2-(3-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59201963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).