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

C21H15FN4O2S3 — CID 3682844

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

2-[[3-(2-fluoro-5-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (PubChem CID 3682844) has the molecular formula C21H15FN4O2S3 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[[3-(2-fluoro-5-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[[3-(2-fluoro-5-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
• PubChem CID: 3682844
• Molecular Formula: C21H15FN4O2S3
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.03
• IUPAC Name: 2-[[3-(2-fluoro-5-methylphenyl)-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-c2cc(C)ccc2F)c1=O
• InChI: InChI=1S/C21H15FN4O2S3/c1-12-7-8-13(22)15(11-12)25-18-17(31-21(25)29)19(27)26(20(24-18)30-10-9-23)14-5-3-4-6-16(14)28-2/h3-8,11H,10H2,1-2H3
• InChIKey: YZUUWBQIAFSTIR-UHFFFAOYSA-N
• XLogP: 5.04
• 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	470.58
LogP ≤ 5	5.04
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-(2-fluoro-5-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?

The IUPAC name of 2-[[3-(2-fluoro-5-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (CID 3682844) is 2-[[3-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?

The canonical SMILES for 2-[[3-(2-fluoro-5-methylphenyl)-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-c2cc(C)ccc2F)c1=O.

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

The InChIKey is YZUUWBQIAFSTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O2S3/c1-12-7-8-13(22)15(11-12)25-18-17(31-21(25)29)19(27)26(20(24-18)30-10-9-23)14-5-3-4-6-16(14)28-2/h3-8,11H,10H2,1-2H3.

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

2-[[3-(2-fluoro-5-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile has a molecular weight of 470.58 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-fluoro-5-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3682844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).