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

C22H18N3O3S3- — CID 5071140

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

2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 5071140) has the molecular formula C22H18N3O3S3- and a molecular weight of 468.61 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: 2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
• PubChem CID: 5071140
• Molecular Formula: C22H18N3O3S3-
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.05
• IUPAC Name: 2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
• SMILES: Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)[O-])nc32)cc1C
• InChI: InChI=1S/C22H19N3O3S3/c1-12-8-9-15(10-14(12)3)24-19-18(31-22(24)29)20(28)25(16-7-5-4-6-13(16)2)21(23-19)30-11-17(26)27/h4-10H,11H2,1-3H3,(H,26,27)/p-1
• InChIKey: ZBQHAJMTQONVHK-UHFFFAOYSA-M
• XLogP: 3.73
• TPSA: 79.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	3.73
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 2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?

The IUPAC name of 2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 5071140) is 2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

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

The canonical SMILES for 2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)[O-])nc32)cc1C.

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

The InChIKey is ZBQHAJMTQONVHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N3O3S3/c1-12-8-9-15(10-14(12)3)24-19-18(31-22(24)29)20(28)25(16-7-5-4-6-13(16)2)21(23-19)30-11-17(26)27/h4-10H,11H2,1-3H3,(H,26,27)/p-1.

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

2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 468.61 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 5071140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).