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

C22H19N3O3S3 — CID 5045843

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

2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 5045843) has the molecular formula C22H19N3O3S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
• PubChem CID: 5045843
• Molecular Formula: C22H19N3O3S3
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.06
• IUPAC Name: 2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
• SMILES: Cc1ccc(-n2c(SCC(=O)O)nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c2=O)cc1
• InChI: InChI=1S/C22H19N3O3S3/c1-12-4-7-15(8-5-12)25-20(28)18-19(23-21(25)30-11-17(26)27)24(22(29)31-18)16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H,26,27)
• InChIKey: DQHZEACZSJSHSH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
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 2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 5045843) is 2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

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

The canonical SMILES for 2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is Cc1ccc(-n2c(SCC(=O)O)nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c2=O)cc1.

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

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

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

2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 469.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 5045843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).