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

C24H24N4O2S3 — CID 135909320

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

2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 135909320) has the molecular formula C24H24N4O2S3 and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 135909320
• Molecular Formula: C24H24N4O2S3
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.11
• IUPAC Name: 2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• SMILES: Cc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc21
• InChI: InChI=1S/C24H24N4O2S3/c1-15-8-6-7-11-18(15)28-21-20(33-24(28)31)22(30)27-23(26-21)32-14-19(29)25-16(2)12-13-17-9-4-3-5-10-17/h3-11,16H,12-14H2,1-2H3,(H,25,29)(H,26,27,30)/t16-/m0/s1
• InChIKey: WEQJAVXVYDXHSZ-INIZCTEOSA-N
• XLogP: 5.04
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	5.04
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 2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 135909320) is 2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

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

The canonical SMILES for 2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is Cc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)N[C@@H](C)CCc3ccccc3)nc21.

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

The InChIKey is WEQJAVXVYDXHSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O2S3/c1-15-8-6-7-11-18(15)28-21-20(33-24(28)31)22(30)27-23(26-21)32-14-19(29)25-16(2)12-13-17-9-4-3-5-10-17/h3-11,16H,12-14H2,1-2H3,(H,25,29)(H,26,27,30)/t16-/m0/s1.

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

2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 496.68 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 135909320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).