ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate

C24H20FN3O5S3 — CID 3622274

About ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate

ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate (PubChem CID 3622274) has the molecular formula C24H20FN3O5S3 and a molecular weight of 545.64 g/mol. Its IUPAC name is ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate
• PubChem CID: 3622274
• Molecular Formula: C24H20FN3O5S3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.05
• IUPAC Name: ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate
• SMILES: CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2cccc(OC)c2)c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C24H20FN3O5S3/c1-3-33-19(30)12-17(29)13-35-23-26-21-20(22(31)28(23)15-9-7-14(25)8-10-15)36-24(34)27(21)16-5-4-6-18(11-16)32-2/h4-11H,3,12-13H2,1-2H3
• InChIKey: XWKLZIDXPPREPS-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 92.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate (CID 3622274) is ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate.

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

The canonical SMILES for ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2cccc(OC)c2)c(=O)n1-c1ccc(F)cc1.

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

The InChIKey is XWKLZIDXPPREPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S3/c1-3-33-19(30)12-17(29)13-35-23-26-21-20(22(31)28(23)15-9-7-14(25)8-10-15)36-24(34)27(21)16-5-4-6-18(11-16)32-2/h4-11H,3,12-13H2,1-2H3.

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

ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 545.64 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 3622274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).