5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H16F3N3O2S3 — CID 46503149

About 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 46503149) has the molecular formula C26H16F3N3O2S3 and a molecular weight of 555.63 g/mol. Its IUPAC name is 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 46503149
• Molecular Formula: C26H16F3N3O2S3
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.04
• IUPAC Name: 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: O=C(CSc1nc2c(sc(=S)n2-c2cccc(C(F)(F)F)c2)c(=O)n1-c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H16F3N3O2S3/c27-26(28,29)17-10-7-13-19(14-17)31-22-21(37-25(31)35)23(34)32(18-11-5-2-6-12-18)24(30-22)36-15-20(33)16-8-3-1-4-9-16/h1-14H,15H2
• InChIKey: IMDNQNNTDIVUSR-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 56.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 46503149) is 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=C(CSc1nc2c(sc(=S)n2-c2cccc(C(F)(F)F)c2)c(=O)n1-c1ccccc1)c1ccccc1.

What is the InChIKey of 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is IMDNQNNTDIVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N3O2S3/c27-26(28,29)17-10-7-13-19(14-17)31-22-21(37-25(31)35)23(34)32(18-11-5-2-6-12-18)24(30-22)36-15-20(33)16-8-3-1-4-9-16/h1-14H,15H2.

What are the key properties of 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 555.63 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 46503149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).