2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C26H25FN4O3S3 — CID 98350923

About 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98350923) has the molecular formula C26H25FN4O3S3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98350923
• Molecular Formula: C26H25FN4O3S3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.11
• IUPAC Name: 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)NC[C@@H]4CCCO4)nc32)cc1
• InChI: InChI=1S/C26H25FN4O3S3/c1-2-16-5-9-18(10-6-16)30-23-22(37-26(30)35)24(33)31(19-11-7-17(27)8-12-19)25(29-23)36-15-21(32)28-14-20-4-3-13-34-20/h5-12,20H,2-4,13-15H2,1H3,(H,28,32)/t20-/m0/s1
• InChIKey: KCGLGJCFEZDOQA-FQEVSTJZSA-N
• XLogP: 5.06
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
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-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98350923) is 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)NC[C@@H]4CCCO4)nc32)cc1.

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

The InChIKey is KCGLGJCFEZDOQA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25FN4O3S3/c1-2-16-5-9-18(10-6-16)30-23-22(37-26(30)35)24(33)31(19-11-7-17(27)8-12-19)25(29-23)36-15-21(32)28-14-20-4-3-13-34-20/h5-12,20H,2-4,13-15H2,1H3,(H,28,32)/t20-/m0/s1.

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

2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 556.71 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98350923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).