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

C21H19N3O3S3 — CID 4063429

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

3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4063429) has the molecular formula C21H19N3O3S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 4063429
• Molecular Formula: C21H19N3O3S3
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.06
• IUPAC Name: 3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: COc1ccc(OC)c(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SC)nc32)c1
• InChI: InChI=1S/C21H19N3O3S3/c1-12-7-5-6-8-14(12)24-19(25)17-18(22-20(24)29-4)23(21(28)30-17)15-11-13(26-2)9-10-16(15)27-3/h5-11H,1-4H3
• InChIKey: YJFMYWYCTWTZDQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 58.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4063429) is 3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(OC)c(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SC)nc32)c1.

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

The InChIKey is YJFMYWYCTWTZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S3/c1-12-7-5-6-8-14(12)24-19(25)17-18(22-20(24)29-4)23(21(28)30-17)15-11-13(26-2)9-10-16(15)27-3/h5-11H,1-4H3.

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

3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 457.60 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4063429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).