3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one

C25H17F3N2OS2 — CID 20881395

About 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one

3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 20881395) has the molecular formula C25H17F3N2OS2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one
• PubChem CID: 20881395
• Molecular Formula: C25H17F3N2OS2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.07
• IUPAC Name: 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one
• SMILES: Cc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(Cc3cccc(C(F)(F)F)c3)c12
• InChI: InChI=1S/C25H17F3N2OS2/c1-15-7-2-3-10-18(15)21-22-29(14-16-8-6-9-17(13-16)25(26,27)28)23(31)19-11-4-5-12-20(19)30(22)24(32)33-21/h2-13H,14H2,1H3
• InChIKey: MOEYEDVLHCFNOS-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 26.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	7.09
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 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The IUPAC name of 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 20881395) is 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one.

What is the SMILES notation for 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The canonical SMILES for 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1ccccc1-c1sc(=S)n2c3ccccc3c(=O)n(Cc3cccc(C(F)(F)F)c3)c12.

What is the InChIKey of 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The InChIKey is MOEYEDVLHCFNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2OS2/c1-15-7-2-3-10-18(15)21-22-29(14-16-8-6-9-17(13-16)25(26,27)28)23(31)19-11-4-5-12-20(19)30(22)24(32)33-21/h2-13H,14H2,1H3.

What are the key properties of 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one?

3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 482.55 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 20881395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).