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

C18H23F3N2O5S — CID 137003644

IUPAC(3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OCc3ccc(OC)cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C18H23F3N2O5S/c1-3-22-17-23-11-12(24)13(25)14(28-16(11)29-17)15(18(19,20)21)27-8-9-4-6-10(26-2)7-5-9/h4-7,11-16,24-25H,3,8H2,1-2H3,(H,22,23)/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyARLZBDNXZFSJHQ-OWDFPOFWSA-N
MW436.45 g/mol
LogP1.67
Rot. Bonds6

About (3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137003644) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]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-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137003644
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Name(3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OCc3ccc(OC)cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C18H23F3N2O5S/c1-3-22-17-23-11-12(24)13(25)14(28-16(11)29-17)15(18(19,20)21)27-8-9-4-6-10(26-2)7-5-9/h4-7,11-16,24-25H,3,8H2,1-2H3,(H,22,23)/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyARLZBDNXZFSJHQ-OWDFPOFWSA-N
XLogP1.67
TPSA92.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-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-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]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-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137003644) is (3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]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-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]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-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OCc3ccc(OC)cc3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is ARLZBDNXZFSJHQ-OWDFPOFWSA-N. The full InChI is InChI=1S/C18H23F3N2O5S/c1-3-22-17-23-11-12(24)13(25)14(28-16(11)29-17)15(18(19,20)21)27-8-9-4-6-10(26-2)7-5-9/h4-7,11-16,24-25H,3,8H2,1-2H3,(H,22,23)/t11-,12-,13+,14+,15-,16-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 436.45 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methoxyphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137003644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).