2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C10H15F3N2O4S — CID 137161985

IUPAC2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOCC/N=C1/NC2C(OC(CC(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C10H15F3N2O4S/c11-10(12,13)3-4-6(17)7(18)5-8(19-4)20-9(15-5)14-1-2-16/h4-8,16-18H,1-3H2,(H,14,15)
InChIKeyQDXVWFFXCNYGBZ-UHFFFAOYSA-N
MW316.30 g/mol
LogP-0.56
Rot. Bonds3

About 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137161985) has the molecular formula C10H15F3N2O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137161985
Molecular FormulaC10H15F3N2O4S
Molecular Weight316.30 g/mol
Exact Mass316.07
IUPAC Name2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOCC/N=C1/NC2C(OC(CC(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C10H15F3N2O4S/c11-10(12,13)3-4-6(17)7(18)5-8(19-4)20-9(15-5)14-1-2-16/h4-8,16-18H,1-3H2,(H,14,15)
InChIKeyQDXVWFFXCNYGBZ-UHFFFAOYSA-N
XLogP-0.56
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6S,7R,7aR)-5-(hydroxymethyl)-2-(3,3,3-trifluoropropylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137141113
(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(2-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 173136659
(3aS,5R,6S,7R,7aS)-5-(hydroxymethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247208
(3aR,5R,6R,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137083587
(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
(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
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
(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-prop-2-ynylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136607172
(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
(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
(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247211

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137161985) is 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is OCC/N=C1/NC2C(OC(CC(F)(F)F)C(O)C2O)S1.
What is the InChIKey of 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is QDXVWFFXCNYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4S/c11-10(12,13)3-4-6(17)7(18)5-8(19-4)20-9(15-5)14-1-2-16/h4-8,16-18H,1-3H2,(H,14,15).
What are the key properties of 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 316.30 g/mol, XLogP of -0.56, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137161985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).