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

C24H18FN7O2S2 — CID 59278619

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

6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59278619) has the molecular formula C24H18FN7O2S2 and a molecular weight of 519.59 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59278619
• Molecular Formula: C24H18FN7O2S2
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.09
• IUPAC Name: 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1-c1ccc(OCCO)nc1
• InChI: InChI=1S/C24H18FN7O2S2/c1-28-21-20(14-2-7-19(29-11-14)34-9-8-33)18(10-26)23(32-22(21)27)35-12-17-13-36-24(31-17)30-16-5-3-15(25)4-6-16/h2-7,11,13,33H,8-9,12H2,(H2,27,32)(H,30,31)
• InChIKey: PUDNMJCKLWMAHE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
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-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile (CID 59278619) is 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1-c1ccc(OCCO)nc1.

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

The InChIKey is PUDNMJCKLWMAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN7O2S2/c1-28-21-20(14-2-7-19(29-11-14)34-9-8-33)18(10-26)23(32-22(21)27)35-12-17-13-36-24(31-17)30-16-5-3-15(25)4-6-16/h2-7,11,13,33H,8-9,12H2,(H2,27,32)(H,30,31).

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

6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 519.59 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59278619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).