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

C23H18F3N3O4S3 — CID 3635819

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

ethyl 2-[[6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 3635819) has the molecular formula C23H18F3N3O4S3 and a molecular weight of 553.61 g/mol. Its IUPAC name is ethyl 2-[[6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
• PubChem CID: 3635819
• Molecular Formula: C23H18F3N3O4S3
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.04
• IUPAC Name: ethyl 2-[[6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nc2c(sc(=S)n2-c2cccc(C(F)(F)F)c2)c(=O)n1-c1ccccc1OC
• InChI: InChI=1S/C23H18F3N3O4S3/c1-3-33-17(30)12-35-21-27-19-18(20(31)29(21)15-9-4-5-10-16(15)32-2)36-22(34)28(19)14-8-6-7-13(11-14)23(24,25)26/h4-11H,3,12H2,1-2H3
• InChIKey: CFIALCIFWPDRSZ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 75.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 3635819) is ethyl 2-[[6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

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

The canonical SMILES for ethyl 2-[[6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2-c2cccc(C(F)(F)F)c2)c(=O)n1-c1ccccc1OC.

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

The InChIKey is CFIALCIFWPDRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S3/c1-3-33-17(30)12-35-21-27-19-18(20(31)29(21)15-9-4-5-10-16(15)32-2)36-22(34)28(19)14-8-6-7-13(11-14)23(24,25)26/h4-11H,3,12H2,1-2H3.

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

ethyl 2-[[6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 553.61 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3635819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).