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

C19H12F3N3O2S3 — CID 126475888

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

6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 126475888) has the molecular formula C19H12F3N3O2S3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 126475888
• Molecular Formula: C19H12F3N3O2S3
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.00
• IUPAC Name: 6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2cccc(C(F)(F)F)c2)c1=O
• InChI: InChI=1S/C19H12F3N3O2S3/c1-27-13-8-3-2-7-12(13)25-16(26)14-15(23-17(25)28)24(18(29)30-14)11-6-4-5-10(9-11)19(20,21)22/h2-9H,1H3,(H,23,28)
• InChIKey: PVOSWPJVOAJEFI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 51.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 126475888) is 6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2cccc(C(F)(F)F)c2)c1=O.

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

The InChIKey is PVOSWPJVOAJEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2S3/c1-27-13-8-3-2-7-12(13)25-16(26)14-15(23-17(25)28)24(18(29)30-14)11-6-4-5-10(9-11)19(20,21)22/h2-9H,1H3,(H,23,28).

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

6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 467.52 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 126475888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).