3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C20H16ClN3OS3 — CID 95921350

About 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 95921350) has the molecular formula C20H16ClN3OS3 and a molecular weight of 446.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 95921350
• Molecular Formula: C20H16ClN3OS3
• Molecular Weight: 446.02 g/mol
• Exact Mass: 445.01
• IUPAC Name: 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc(CSc2nc3c(sc(=S)n3-c3ccc(Cl)cc3)c(=O)n2C)cc1
• InChI: InChI=1S/C20H16ClN3OS3/c1-12-3-5-13(6-4-12)11-27-19-22-17-16(18(25)23(19)2)28-20(26)24(17)15-9-7-14(21)8-10-15/h3-10H,11H2,1-2H3
• InChIKey: UXHHHGABSREQBF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 39.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 95921350) is 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(CSc2nc3c(sc(=S)n3-c3ccc(Cl)cc3)c(=O)n2C)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is UXHHHGABSREQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS3/c1-12-3-5-13(6-4-12)11-27-19-22-17-16(18(25)23(19)2)28-20(26)24(17)15-9-7-14(21)8-10-15/h3-10H,11H2,1-2H3.

What are the key properties of 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 446.02 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 95921350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).