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

C28H30N4O3S3 — CID 5045851

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

3-(2-ethoxyphenyl)-6-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5045851) has the molecular formula C28H30N4O3S3 and a molecular weight of 566.77 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-6-(2-methylphenyl)-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-(2-ethoxyphenyl)-6-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 5045851
• Molecular Formula: C28H30N4O3S3
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.15
• IUPAC Name: 3-(2-ethoxyphenyl)-6-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3C)c(SCC(=O)N3CCC(C)CC3)nc21
• InChI: InChI=1S/C28H30N4O3S3/c1-4-35-22-12-8-7-11-21(22)31-25-24(38-28(31)36)26(34)32(20-10-6-5-9-19(20)3)27(29-25)37-17-23(33)30-15-13-18(2)14-16-30/h5-12,18H,4,13-17H2,1-3H3
• InChIKey: XGXQWHNAVJYPLB-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 69.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
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 3-(2-ethoxyphenyl)-6-(2-methylphenyl)-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-(2-ethoxyphenyl)-6-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5045851) is 3-(2-ethoxyphenyl)-6-(2-methylphenyl)-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-(2-ethoxyphenyl)-6-(2-methylphenyl)-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-(2-ethoxyphenyl)-6-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3C)c(SCC(=O)N3CCC(C)CC3)nc21.

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

The InChIKey is XGXQWHNAVJYPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S3/c1-4-35-22-12-8-7-11-21(22)31-25-24(38-28(31)36)26(34)32(20-10-6-5-9-19(20)3)27(29-25)37-17-23(33)30-15-13-18(2)14-16-30/h5-12,18H,4,13-17H2,1-3H3.

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

3-(2-ethoxyphenyl)-6-(2-methylphenyl)-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 566.77 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxyphenyl)-6-(2-methylphenyl)-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 5045851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).