3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C27H27FN4O2S3 — CID 5046492

About 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5046492) has the molecular formula C27H27FN4O2S3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 5046492
• Molecular Formula: C27H27FN4O2S3
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.13
• IUPAC Name: 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)N4CCC(C)CC4)nc32)cc1
• InChI: InChI=1S/C27H27FN4O2S3/c1-3-18-4-8-20(9-5-18)31-24-23(37-27(31)35)25(34)32(21-10-6-19(28)7-11-21)26(29-24)36-16-22(33)30-14-12-17(2)13-15-30/h4-11,17H,3,12-16H2,1-2H3
• InChIKey: VKIGSEKODHMVAG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 60.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5046492) is 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)N4CCC(C)CC4)nc32)cc1.

What is the InChIKey of 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is VKIGSEKODHMVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S3/c1-3-18-4-8-20(9-5-18)31-24-23(37-27(31)35)25(34)32(21-10-6-19(28)7-11-21)26(29-24)36-16-22(33)30-14-12-17(2)13-15-30/h4-11,17H,3,12-16H2,1-2H3.

What are the key properties of 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 554.74 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylphenyl)-6-(4-fluorophenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5046492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).