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

C28H27FN4O2S3 — CID 3557047

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 3557047) has the molecular formula C28H27FN4O2S3 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 3557047
• Molecular Formula: C28H27FN4O2S3
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.13
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: Cc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)NCCC3=CCCCC3)nc21
• InChI: InChI=1S/C28H27FN4O2S3/c1-18-7-5-6-10-22(18)33-25-24(38-28(33)36)26(35)32(21-13-11-20(29)12-14-21)27(31-25)37-17-23(34)30-16-15-19-8-3-2-4-9-19/h5-8,10-14H,2-4,9,15-17H2,1H3,(H,30,34)
• InChIKey: DINQXPQPJMDQHR-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 3557047) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)NCCC3=CCCCC3)nc21.

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

The InChIKey is DINQXPQPJMDQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S3/c1-18-7-5-6-10-22(18)33-25-24(38-28(33)36)26(35)32(21-13-11-20(29)12-14-21)27(31-25)37-17-23(34)30-16-15-19-8-3-2-4-9-19/h5-8,10-14H,2-4,9,15-17H2,1H3,(H,30,34).

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 566.75 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 3557047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).