2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C11H17F3N2O4S — CID 136506867

IUPAC2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/NC2C(OC([C@@](C)(O)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C11H17F3N2O4S/c1-3-15-9-16-4-5(17)6(18)7(20-8(4)21-9)10(2,19)11(12,13)14/h4-8,17-19H,3H2,1-2H3,(H,15,16)/t4?,5?,6?,7?,8?,10-/m1/s1
InChIKeyBZHZCYQKTLNBPE-VFUIGLCUSA-N
MW330.33 g/mol
LogP-0.17
Rot. Bonds2

About 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 136506867) has the molecular formula C11H17F3N2O4S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID136506867
Molecular FormulaC11H17F3N2O4S
Molecular Weight330.33 g/mol
Exact Mass330.09
IUPAC Name2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/NC2C(OC([C@@](C)(O)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C11H17F3N2O4S/c1-3-15-9-16-4-5(17)6(18)7(20-8(4)21-9)10(2,19)11(12,13)14/h4-8,17-19H,3H2,1-2H3,(H,15,16)/t4?,5?,6?,7?,8?,10-/m1/s1
InChIKeyBZHZCYQKTLNBPE-VFUIGLCUSA-N
XLogP-0.17
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Related Compounds

5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137018947
5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137082789
(3aS,5R,6S,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247207
(3aR,5R,6R,7S,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137030248
(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
(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride
CID 136626119
(3aR,5S,6S,7R,7aR)-2-propylimino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 152765653
2-propylimino-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506885
7-fluoro-5-(2-hydroxypropan-2-yl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137029806
2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137155405
2-ethylimino-5-(trityloxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137153874
(3aR,5R,6S,7R,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136661808

Frequently Asked Questions

What is the IUPAC name of 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 136506867) is 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CC/N=C1/NC2C(OC([C@@](C)(O)C(F)(F)F)C(O)C2O)S1.
What is the InChIKey of 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is BZHZCYQKTLNBPE-VFUIGLCUSA-N. The full InChI is InChI=1S/C11H17F3N2O4S/c1-3-15-9-16-4-5(17)6(18)7(20-8(4)21-9)10(2,19)11(12,13)14/h4-8,17-19H,3H2,1-2H3,(H,15,16)/t4?,5?,6?,7?,8?,10-/m1/s1.
What are the key properties of 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 330.33 g/mol, XLogP of -0.17, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylimino-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 136506867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).