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

C20H16N4O2S3 — CID 135951373

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

N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 135951373) has the molecular formula C20H16N4O2S3 and a molecular weight of 440.58 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
• PubChem CID: 135951373
• Molecular Formula: C20H16N4O2S3
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.04
• IUPAC Name: N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
• SMILES: Cc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1
• InChI: InChI=1S/C20H16N4O2S3/c1-12-7-5-6-10-14(12)21-15(25)11-28-19-22-17-16(18(26)23-19)29-20(27)24(17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,21,25)(H,22,23,26)
• InChIKey: PABFQGKNKVCBKU-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	4.54
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-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 135951373) is N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is Cc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1.

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

The InChIKey is PABFQGKNKVCBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S3/c1-12-7-5-6-10-14(12)21-15(25)11-28-19-22-17-16(18(26)23-19)29-20(27)24(17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,21,25)(H,22,23,26).

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

N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 440.58 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 135951373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).