methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate

C19H15F6N3O5S3 — CID 146536052

About methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate

methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate (PubChem CID 146536052) has the molecular formula C19H15F6N3O5S3 and a molecular weight of 575.53 g/mol. Its IUPAC name is methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate.

Molecular Properties

• Compound Name: methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate
• PubChem CID: 146536052
• Molecular Formula: C19H15F6N3O5S3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.01
• IUPAC Name: methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate
• SMILES: CCS(=O)(=O)c1cc(/C(=N/OCC(F)(F)F)SC)cnc1-c1nc2cc(SOC(F)(F)F)ccc2o1
• InChI: InChI=1S/C19H15F6N3O5S3/c1-3-36(29,30)14-6-10(17(34-2)28-31-9-18(20,21)22)8-26-15(14)16-27-12-7-11(4-5-13(12)32-16)35-33-19(23,24)25/h4-8H,3,9H2,1-2H3/b28-17-
• InChIKey: GZRAGYYXVZGMHV-QRQIAZFYSA-N
• XLogP: 5.83
• TPSA: 103.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate?

The IUPAC name of methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate (CID 146536052) is methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate.

What is the SMILES notation for methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate?

The canonical SMILES for methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate is CCS(=O)(=O)c1cc(/C(=N/OCC(F)(F)F)SC)cnc1-c1nc2cc(SOC(F)(F)F)ccc2o1.

What is the InChIKey of methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate?

The InChIKey is GZRAGYYXVZGMHV-QRQIAZFYSA-N. The full InChI is InChI=1S/C19H15F6N3O5S3/c1-3-36(29,30)14-6-10(17(34-2)28-31-9-18(20,21)22)8-26-15(14)16-27-12-7-11(4-5-13(12)32-16)35-33-19(23,24)25/h4-8H,3,9H2,1-2H3/b28-17-.

What are the key properties of methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate?

methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate has a molecular weight of 575.53 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate is sourced from PubChem (CID 146536052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).