(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

C13H22N2O4S — CID 173136659

IUPAC(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
SMILESOCC[C@H]1O[C@@H]2S/C(=N\CCC3CC3)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22N2O4S/c16-6-4-8-10(17)11(18)9-12(19-8)20-13(15-9)14-5-3-7-1-2-7/h7-12,16-18H,1-6H2,(H,14,15)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyPZCZKOQUZWEOCS-LZQZFOIKSA-N
MW302.40 g/mol
LogP-0.32
Rot. Bonds5

About (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

(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 (PubChem CID 173136659) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173136659
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(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
SMILESOCC[C@H]1O[C@@H]2S/C(=N\CCC3CC3)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22N2O4S/c16-6-4-8-10(17)11(18)9-12(19-8)20-13(15-9)14-5-3-7-1-2-7/h7-12,16-18H,1-6H2,(H,14,15)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyPZCZKOQUZWEOCS-LZQZFOIKSA-N
XLogP-0.32
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
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

2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137047851
2-(2-hydroxyethylimino)-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
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(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,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,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,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
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(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
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5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OCC[C@H]1O[C@@H]2S/C(=N\CCC3CC3)N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is PZCZKOQUZWEOCS-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H22N2O4S/c16-6-4-8-10(17)11(18)9-12(19-8)20-13(15-9)14-5-3-7-1-2-7/h7-12,16-18H,1-6H2,(H,14,15)/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 302.40 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173136659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).