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

C27H19F2N3O3S3 — CID 3552855

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

3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3552855) has the molecular formula C27H19F2N3O3S3 and a molecular weight of 567.66 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 3552855
• Molecular Formula: C27H19F2N3O3S3
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.06
• IUPAC Name: 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)c3ccc(F)cc3)nc21
• InChI: InChI=1S/C27H19F2N3O3S3/c1-2-35-22-6-4-3-5-20(22)32-24-23(38-27(32)36)25(34)31(19-13-11-18(29)12-14-19)26(30-24)37-15-21(33)16-7-9-17(28)10-8-16/h3-14H,2,15H2,1H3
• InChIKey: KGLSSTYDNYMRFN-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 66.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	6.62
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-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3552855) is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)c3ccc(F)cc3)nc21.

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

The InChIKey is KGLSSTYDNYMRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O3S3/c1-2-35-22-6-4-3-5-20(22)32-24-23(38-27(32)36)25(34)31(19-13-11-18(29)12-14-19)26(30-24)37-15-21(33)16-7-9-17(28)10-8-16/h3-14H,2,15H2,1H3.

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

3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 567.66 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3552855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).