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

C22H18N4O2S3 — CID 5071019

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

2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (PubChem CID 5071019) has the molecular formula C22H18N4O2S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
• PubChem CID: 5071019
• Molecular Formula: C22H18N4O2S3
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.06
• IUPAC Name: 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
• SMILES: COc1ccccc1-n1c(SCC#N)nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c1=O
• InChI: InChI=1S/C22H18N4O2S3/c1-13-8-9-15(12-14(13)2)25-19-18(31-22(25)29)20(27)26(21(24-19)30-11-10-23)16-6-4-5-7-17(16)28-3/h4-9,12H,11H2,1-3H3
• InChIKey: VQNXEPJQQGSXFG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 72.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	5.21
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-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?

The IUPAC name of 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (CID 5071019) is 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.

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

The canonical SMILES for 2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is COc1ccccc1-n1c(SCC#N)nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c1=O.

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

The InChIKey is VQNXEPJQQGSXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S3/c1-13-8-9-15(12-14(13)2)25-19-18(31-22(25)29)20(27)26(21(24-19)30-11-10-23)16-6-4-5-7-17(16)28-3/h4-9,12H,11H2,1-3H3.

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

2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile has a molecular weight of 466.61 g/mol, XLogP of 5.21, 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-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 5071019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).