2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C16H20F3N3O4S — CID 137024728

About 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137024728) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

• Compound Name: 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
• PubChem CID: 137024728
• Molecular Formula: C16H20F3N3O4S
• Molecular Weight: 407.41 g/mol
• Exact Mass: 407.11
• IUPAC Name: 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
• SMILES: C/N=C1/NC2C(OC(C(OCc3ccc(C)nc3)C(F)(F)F)C(O)C2O)S1
• InChI: InChI=1S/C16H20F3N3O4S/c1-7-3-4-8(5-21-7)6-25-13(16(17,18)19)12-11(24)10(23)9-14(26-12)27-15(20-2)22-9/h3-5,9-14,23-24H,6H2,1-2H3,(H,20,22)
• InChIKey: UGEIKUZWXOYROR-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 96.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.41
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?

The IUPAC name of 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137024728) is 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

What is the SMILES notation for 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?

The canonical SMILES for 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/NC2C(OC(C(OCc3ccc(C)nc3)C(F)(F)F)C(O)C2O)S1.

What is the InChIKey of 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?

The InChIKey is UGEIKUZWXOYROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-7-3-4-8(5-21-7)6-25-13(16(17,18)19)12-11(24)10(23)9-14(26-12)27-15(20-2)22-9/h3-5,9-14,23-24H,6H2,1-2H3,(H,20,22).

What are the key properties of 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?

2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 407.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137024728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).