N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C21H17ClN4O2S3 — CID 135951319

About N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 135951319) has the molecular formula C21H17ClN4O2S3 and a molecular weight of 489.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 135951319
• Molecular Formula: C21H17ClN4O2S3
• Molecular Weight: 489.05 g/mol
• Exact Mass: 488.02
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: Cc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCc3ccccc3Cl)nc21
• InChI: InChI=1S/C21H17ClN4O2S3/c1-12-6-2-5-9-15(12)26-18-17(31-21(26)29)19(28)25-20(24-18)30-11-16(27)23-10-13-7-3-4-8-14(13)22/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,28)
• InChIKey: WDJHIXFQFUHILY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.05
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 135951319) is N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCc3ccccc3Cl)nc21.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The InChIKey is WDJHIXFQFUHILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S3/c1-12-6-2-5-9-15(12)26-18-17(31-21(26)29)19(28)25-20(24-18)30-11-16(27)23-10-13-7-3-4-8-14(13)22/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,28).

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

N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 489.05 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 135951319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).