2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

C21H16FN3O4S3 — CID 5143234

About 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 5143234) has the molecular formula C21H16FN3O4S3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
• PubChem CID: 5143234
• Molecular Formula: C21H16FN3O4S3
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.03
• IUPAC Name: 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
• SMILES: CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)O)nc21
• InChI: InChI=1S/C21H16FN3O4S3/c1-2-29-15-6-4-3-5-14(15)25-18-17(32-21(25)30)19(28)24(13-9-7-12(22)8-10-13)20(23-18)31-11-16(26)27/h3-10H,2,11H2,1H3,(H,26,27)
• InChIKey: KGIPBOYCOSSPMS-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	4.68
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-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 5143234) is 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

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

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

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

The InChIKey is KGIPBOYCOSSPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S3/c1-2-29-15-6-4-3-5-14(15)25-18-17(32-21(25)30)19(28)24(13-9-7-12(22)8-10-13)20(23-18)31-11-16(26)27/h3-10H,2,11H2,1H3,(H,26,27).

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

2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 489.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 5143234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).