N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

C24H19FN6S — CID 123642202

About N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (PubChem CID 123642202) has the molecular formula C24H19FN6S and a molecular weight of 442.52 g/mol. Its IUPAC name is N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

Molecular Properties

• Compound Name: N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
• PubChem CID: 123642202
• Molecular Formula: C24H19FN6S
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.14
• IUPAC Name: N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
• SMILES: Cc1ccc(Nc2ncnc3ccc4nc(/C(N)=N/Cc5ccccc5)sc4c23)c(F)c1
• InChI: InChI=1S/C24H19FN6S/c1-14-7-8-17(16(25)11-14)30-23-20-18(28-13-29-23)9-10-19-21(20)32-24(31-19)22(26)27-12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H2,26,27)(H,28,29,30)
• InChIKey: NRYCORCQCJWKGC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 89.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?

The IUPAC name of N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (CID 123642202) is N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

What is the SMILES notation for N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?

The canonical SMILES for N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is Cc1ccc(Nc2ncnc3ccc4nc(/C(N)=N/Cc5ccccc5)sc4c23)c(F)c1.

What is the InChIKey of N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?

The InChIKey is NRYCORCQCJWKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6S/c1-14-7-8-17(16(25)11-14)30-23-20-18(28-13-29-23)9-10-19-21(20)32-24(31-19)22(26)27-12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H2,26,27)(H,28,29,30).

What are the key properties of N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?

N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide has a molecular weight of 442.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is sourced from PubChem (CID 123642202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).