3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H26N4O2S3 — CID 4058462

About 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4058462) has the molecular formula C26H26N4O2S3 and a molecular weight of 522.72 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 4058462
• Molecular Formula: C26H26N4O2S3
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.12
• IUPAC Name: 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)N4CCCC4)nc32)c(C)c1
• InChI: InChI=1S/C26H26N4O2S3/c1-16-10-11-20(18(3)14-16)29-23-22(35-26(29)33)24(32)30(19-9-5-4-8-17(19)2)25(27-23)34-15-21(31)28-12-6-7-13-28/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3
• InChIKey: AYIXWCOPAJJCHZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 60.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4058462) is 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)N4CCCC4)nc32)c(C)c1.

What is the InChIKey of 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is AYIXWCOPAJJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S3/c1-16-10-11-20(18(3)14-16)29-23-22(35-26(29)33)24(32)30(19-9-5-4-8-17(19)2)25(27-23)34-15-21(31)28-12-6-7-13-28/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3.

What are the key properties of 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 522.72 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4058462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).