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

C25H18FN9OS2 — CID 59202001

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

6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59202001) has the molecular formula C25H18FN9OS2 and a molecular weight of 543.61 g/mol. Its IUPAC name is 6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59202001
• Molecular Formula: C25H18FN9OS2
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.11
• IUPAC Name: 6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1-c1ccc(OCCN=[N+]=[N-])cc1
• InChI: InChI=1S/C25H18FN9OS2/c1-30-22-21(15-2-8-19(9-3-15)36-11-10-31-35-29)20(12-27)24(34-23(22)28)37-13-18-14-38-25(33-18)32-17-6-4-16(26)5-7-17/h2-9,14H,10-11,13H2,(H2,28,34)(H,32,33)
• InChIKey: VYDYTKOWZPQFNJ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 149.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (CID 59202001) is 6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1-c1ccc(OCCN=[N+]=[N-])cc1.

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

The InChIKey is VYDYTKOWZPQFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN9OS2/c1-30-22-21(15-2-8-19(9-3-15)36-11-10-31-35-29)20(12-27)24(34-23(22)28)37-13-18-14-38-25(33-18)32-17-6-4-16(26)5-7-17/h2-9,14H,10-11,13H2,(H2,28,34)(H,32,33).

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

6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 543.61 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59202001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).