(3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol

C10H14F4N2O3S — CID 137161784

IUPAC(3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESCC/N=C1/N[C@@H]2[C@@H](F)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C10H14F4N2O3S/c1-2-15-9-16-4-3(11)5(17)6(19-8(4)20-9)7(18)10(12,13)14/h3-8,17-18H,2H2,1H3,(H,15,16)/t3-,4-,5+,6+,7-,8-/m1/s1
InChIKeyAWWNSRQTKQHWLX-YQOPPWPCSA-N
MW318.29 g/mol
LogP0.41
Rot. Bonds2

About (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol

(3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (PubChem CID 137161784) has the molecular formula C10H14F4N2O3S and a molecular weight of 318.29 g/mol. Its IUPAC name is (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
PubChem CID137161784
Molecular FormulaC10H14F4N2O3S
Molecular Weight318.29 g/mol
Exact Mass318.07
IUPAC Name(3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESCC/N=C1/N[C@@H]2[C@@H](F)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C10H14F4N2O3S/c1-2-15-9-16-4-3(11)5(17)6(19-8(4)20-9)7(18)10(12,13)14/h3-8,17-18H,2H2,1H3,(H,15,16)/t3-,4-,5+,6+,7-,8-/m1/s1
InChIKeyAWWNSRQTKQHWLX-YQOPPWPCSA-N
XLogP0.41
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The IUPAC name of (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (CID 137161784) is (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.
What is the SMILES notation for (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The canonical SMILES for (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is CC/N=C1/N[C@@H]2[C@@H](F)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The InChIKey is AWWNSRQTKQHWLX-YQOPPWPCSA-N. The full InChI is InChI=1S/C10H14F4N2O3S/c1-2-15-9-16-4-3(11)5(17)6(19-8(4)20-9)7(18)10(12,13)14/h3-8,17-18H,2H2,1H3,(H,15,16)/t3-,4-,5+,6+,7-,8-/m1/s1.
What are the key properties of (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
(3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol has a molecular weight of 318.29 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is sourced from PubChem (CID 137161784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).