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

C24H16Cl2N2OS2 — CID 46295953

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

3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 46295953) has the molecular formula C24H16Cl2N2OS2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• PubChem CID: 46295953
• Molecular Formula: C24H16Cl2N2OS2
• Molecular Weight: 483.45 g/mol
• Exact Mass: 482.01
• IUPAC Name: 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• SMILES: Cc1ccccc1Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3Cl)c12
• InChI: InChI=1S/C24H16Cl2N2OS2/c1-14-6-2-3-7-15(14)13-27-22-21(17-11-10-16(25)12-19(17)26)31-24(30)28(22)20-9-5-4-8-18(20)23(27)29/h2-12H,13H2,1H3
• InChIKey: MCQKAANIYSQBQB-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 26.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.45
LogP ≤ 5	7.38
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-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The IUPAC name of 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 46295953) is 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

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

The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1ccccc1Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3Cl)c12.

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

The InChIKey is MCQKAANIYSQBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2OS2/c1-14-6-2-3-7-15(14)13-27-22-21(17-11-10-16(25)12-19(17)26)31-24(30)28(22)20-9-5-4-8-18(20)23(27)29/h2-12H,13H2,1H3.

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

3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 483.45 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 46295953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).