4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C24H17FN2OS2 — CID 22588351

About 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 22588351) has the molecular formula C24H17FN2OS2 and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• PubChem CID: 22588351
• Molecular Formula: C24H17FN2OS2
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.08
• IUPAC Name: 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• SMILES: Cc1cccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4cccc(F)c4)c23)c1
• InChI: InChI=1S/C24H17FN2OS2/c1-15-6-4-8-17(12-15)21-22-26(14-16-7-5-9-18(25)13-16)23(28)19-10-2-3-11-20(19)27(22)24(29)30-21/h2-13H,14H2,1H3
• InChIKey: HGLJOKVIFXVGLS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 26.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The IUPAC name of 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 22588351) is 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The canonical SMILES for 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1cccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4cccc(F)c4)c23)c1.

What is the InChIKey of 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The InChIKey is HGLJOKVIFXVGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2OS2/c1-15-6-4-8-17(12-15)21-22-26(14-16-7-5-9-18(25)13-16)23(28)19-10-2-3-11-20(19)27(22)24(29)30-21/h2-13H,14H2,1H3.

What are the key properties of 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 432.55 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 22588351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).