(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C15H16F3N3O6S — CID 136501899

IUPAC(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-(4-nitrophenoxy)ethyl]-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](Oc3ccc([N+](=O)[O-])cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C15H16F3N3O6S/c1-19-14-20-8-9(22)10(23)11(27-13(8)28-14)12(15(16,17)18)26-7-4-2-6(3-5-7)21(24)25/h2-5,8-13,22-23H,1H3,(H,19,20)/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyZAEBWJWXAJKXAI-PQCBQTOFSA-N
MW423.37 g/mol
LogP1.04
Rot. Bonds4

About (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-(4-nitrophenoxy)ethyl]-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-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 136501899) has the molecular formula C15H16F3N3O6S and a molecular weight of 423.37 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-(4-nitrophenoxy)ethyl]-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-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID136501899
Molecular FormulaC15H16F3N3O6S
Molecular Weight423.37 g/mol
Exact Mass423.07
IUPAC Name(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-(4-nitrophenoxy)ethyl]-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](Oc3ccc([N+](=O)[O-])cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C15H16F3N3O6S/c1-19-14-20-8-9(22)10(23)11(27-13(8)28-14)12(15(16,17)18)26-7-4-2-6(3-5-7)21(24)25/h2-5,8-13,22-23H,1H3,(H,19,20)/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyZAEBWJWXAJKXAI-PQCBQTOFSA-N
XLogP1.04
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(4-nitrophenoxy)ethyl]-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-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 136501899) is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-(4-nitrophenoxy)ethyl]-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-(4-nitrophenoxy)ethyl]-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-(4-nitrophenoxy)ethyl]-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](Oc3ccc([N+](=O)[O-])cc3)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-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is ZAEBWJWXAJKXAI-PQCBQTOFSA-N. The full InChI is InChI=1S/C15H16F3N3O6S/c1-19-14-20-8-9(22)10(23)11(27-13(8)28-14)12(15(16,17)18)26-7-4-2-6(3-5-7)21(24)25/h2-5,8-13,22-23H,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-(4-nitrophenoxy)ethyl]-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-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 423.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 136501899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).