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

C13H22N2O4S — CID 137047851

IUPAC2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC(O)C1OC2S/C(=N\CCC3CC3)NC2C(O)C1O
InChIInChI=1S/C13H22N2O4S/c1-6(16)11-10(18)9(17)8-12(19-11)20-13(15-8)14-5-4-7-2-3-7/h6-12,16-18H,2-5H2,1H3,(H,14,15)
InChIKeyXOABFUWLUZPHHS-UHFFFAOYSA-N
MW302.40 g/mol
LogP-0.32
Rot. Bonds4

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

2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137047851) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137047851
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC(O)C1OC2S/C(=N\CCC3CC3)NC2C(O)C1O
InChIInChI=1S/C13H22N2O4S/c1-6(16)11-10(18)9(17)8-12(19-11)20-13(15-8)14-5-4-7-2-3-7/h6-12,16-18H,2-5H2,1H3,(H,14,15)
InChIKeyXOABFUWLUZPHHS-UHFFFAOYSA-N
XLogP-0.32
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.32
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

5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506848
(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
(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
5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137028749
(3aR,5R,6R,7S,7aR)-2-ethylimino-7-fluoro-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137176883
(1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 136506920
5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137082789
(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136969031
[(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol
CID 161045394
(3aR,5R,6R,7S,7aR)-7-fluoro-5-(1-hydroxyethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 147453692
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137047851) is 2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CC(O)C1OC2S/C(=N\CCC3CC3)NC2C(O)C1O.
What is the InChIKey of 2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is XOABFUWLUZPHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-6(16)11-10(18)9(17)8-12(19-11)20-13(15-8)14-5-4-7-2-3-7/h6-12,16-18H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 302.40 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137047851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).