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

C21H15ClN4OS3 — CID 5046498

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

2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (PubChem CID 5046498) has the molecular formula C21H15ClN4OS3 and a molecular weight of 471.03 g/mol. Its IUPAC name is 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
• PubChem CID: 5046498
• Molecular Formula: C21H15ClN4OS3
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.01
• IUPAC Name: 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
• SMILES: Cc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccc(Cl)c(C)c3)c2=O)cc1
• InChI: InChI=1S/C21H15ClN4OS3/c1-12-3-5-14(6-4-12)26-19(27)17-18(24-20(26)29-10-9-23)25(21(28)30-17)15-7-8-16(22)13(2)11-15/h3-8,11H,10H2,1-2H3
• InChIKey: HKIBEYKZSPBKNX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 63.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	5.85
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 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?

The IUPAC name of 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (CID 5046498) is 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.

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

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

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

The InChIKey is HKIBEYKZSPBKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4OS3/c1-12-3-5-14(6-4-12)26-19(27)17-18(24-20(26)29-10-9-23)25(21(28)30-17)15-7-8-16(22)13(2)11-15/h3-8,11H,10H2,1-2H3.

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

2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile has a molecular weight of 471.03 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 5046498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).