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

C24H18N2OS2 — CID 171146045

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

4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 171146045) has the molecular formula C24H18N2OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• PubChem CID: 171146045
• Molecular Formula: C24H18N2OS2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.09
• IUPAC Name: 4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• SMILES: Cc1cccc(Cn2c(=O)c3ccccc3n3c(=S)sc(-c4ccccc4)c23)c1
• InChI: InChI=1S/C24H18N2OS2/c1-16-8-7-9-17(14-16)15-25-22-21(18-10-3-2-4-11-18)29-24(28)26(22)20-13-6-5-12-19(20)23(25)27/h2-14H,15H2,1H3
• InChIKey: NHLNFYDJRYTKFG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 26.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	6.07
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-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The IUPAC name of 4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 171146045) is 4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

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

The canonical SMILES for 4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1cccc(Cn2c(=O)c3ccccc3n3c(=S)sc(-c4ccccc4)c23)c1.

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

The InChIKey is NHLNFYDJRYTKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2OS2/c1-16-8-7-9-17(14-16)15-25-22-21(18-10-3-2-4-11-18)29-24(28)26(22)20-13-6-5-12-19(20)23(25)27/h2-14H,15H2,1H3.

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

4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 414.56 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 171146045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).