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

C21H15BrF3N3O3S2 — CID 177381041

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

5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 177381041) has the molecular formula C21H15BrF3N3O3S2 and a molecular weight of 558.40 g/mol. Its IUPAC name is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 177381041
• Molecular Formula: C21H15BrF3N3O3S2
• Molecular Weight: 558.40 g/mol
• Exact Mass: 556.97
• IUPAC Name: 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(C(F)(F)F)c3)c2=O)c1
• InChI: InChI=1S/C21H15BrF3N3O3S2/c1-30-13-6-7-15(31-2)14(9-13)28-16(10-22)26-18-17(19(28)29)33-20(32)27(18)12-5-3-4-11(8-12)21(23,24)25/h3-9H,10H2,1-2H3
• InChIKey: VOSNXURHTDMRTE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 58.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.40
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 177381041) is 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(C(F)(F)F)c3)c2=O)c1.

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

The InChIKey is VOSNXURHTDMRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N3O3S2/c1-30-13-6-7-15(31-2)14(9-13)28-16(10-22)26-18-17(19(28)29)33-20(32)27(18)12-5-3-4-11(8-12)21(23,24)25/h3-9H,10H2,1-2H3.

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

5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 558.40 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 177381041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).