(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C15H17F3N2O4S — CID 138106829

IUPAC(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](Oc3ccccc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C15H17F3N2O4S/c1-19-14-20-8-9(21)10(22)11(24-13(8)25-14)12(15(16,17)18)23-7-5-3-2-4-6-7/h2-6,8-13,21-22H,1H3,(H,19,20)/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyXZLBZKHLKVSWGY-PQCBQTOFSA-N
MW378.37 g/mol
LogP1.13
Rot. Bonds3

About (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 138106829) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID138106829
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Name(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](Oc3ccccc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C15H17F3N2O4S/c1-19-14-20-8-9(21)10(22)11(24-13(8)25-14)12(15(16,17)18)23-7-5-3-2-4-6-7/h2-6,8-13,21-22H,1H3,(H,19,20)/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyXZLBZKHLKVSWGY-PQCBQTOFSA-N
XLogP1.13
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 138106829) is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](Oc3ccccc3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is XZLBZKHLKVSWGY-PQCBQTOFSA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c1-19-14-20-8-9(21)10(22)11(24-13(8)25-14)12(15(16,17)18)23-7-5-3-2-4-6-7/h2-6,8-13,21-22H,1H3,(H,19,20)/t8-,9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 378.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 138106829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).