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

C21H12F3N5O2S3 — CID 136741641

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

3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 136741641) has the molecular formula C21H12F3N5O2S3 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136741641
• Molecular Formula: C21H12F3N5O2S3
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.01
• IUPAC Name: 3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: O=c1[nH]c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2c1sc(=S)n2-c1ccccc1
• InChI: InChI=1S/C21H12F3N5O2S3/c22-21(23,24)12-6-4-5-11(9-12)16-25-14(31-28-16)10-33-19-26-17-15(18(30)27-19)34-20(32)29(17)13-7-2-1-3-8-13/h1-9H,10H2,(H,26,27,30)
• InChIKey: VJAUEGADDDSPIR-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	5.87
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 3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 136741641) is 3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2c1sc(=S)n2-c1ccccc1.

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

The InChIKey is VJAUEGADDDSPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N5O2S3/c22-21(23,24)12-6-4-5-11(9-12)16-25-14(31-28-16)10-33-19-26-17-15(18(30)27-19)34-20(32)29(17)13-7-2-1-3-8-13/h1-9H,10H2,(H,26,27,30).

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

3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 519.56 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136741641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).