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

C23H20BrN3O3S3 — CID 3568345

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

ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 3568345) has the molecular formula C23H20BrN3O3S3 and a molecular weight of 562.54 g/mol. Its IUPAC name is ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
• PubChem CID: 3568345
• Molecular Formula: C23H20BrN3O3S3
• Molecular Weight: 562.54 g/mol
• Exact Mass: 560.99
• IUPAC Name: ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nc2c(sc(=S)n2-c2c(C)cccc2C)c(=O)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H20BrN3O3S3/c1-4-30-17(28)12-32-22-25-20-19(21(29)26(22)16-10-8-15(24)9-11-16)33-23(31)27(20)18-13(2)6-5-7-14(18)3/h5-11H,4,12H2,1-3H3
• InChIKey: QRLREUJQFBJRTI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 66.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	6.00
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 ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 3568345) is ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

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

The canonical SMILES for ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2-c2c(C)cccc2C)c(=O)n1-c1ccc(Br)cc1.

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

The InChIKey is QRLREUJQFBJRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S3/c1-4-30-17(28)12-32-22-25-20-19(21(29)26(22)16-10-8-15(24)9-11-16)33-23(31)27(20)18-13(2)6-5-7-14(18)3/h5-11H,4,12H2,1-3H3.

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

ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 562.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3568345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).