5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C12H20N2O4S — CID 137028749

IUPAC5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CC(O)C1OC2S/C(=N\CCC)NC2C(O)C1O
InChIInChI=1S/C12H20N2O4S/c1-3-5-13-12-14-7-8(16)9(17)10(6(15)4-2)18-11(7)19-12/h4,6-11,15-17H,2-3,5H2,1H3,(H,13,14)
InChIKeyCWNGYBBCFSFUDE-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.55
Rot. Bonds4

About 5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137028749) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137028749
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CC(O)C1OC2S/C(=N\CCC)NC2C(O)C1O
InChIInChI=1S/C12H20N2O4S/c1-3-5-13-12-14-7-8(16)9(17)10(6(15)4-2)18-11(7)19-12/h4,6-11,15-17H,2-3,5H2,1H3,(H,13,14)
InChIKeyCWNGYBBCFSFUDE-UHFFFAOYSA-N
XLogP-0.55
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-[(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
(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
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,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137137026
2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137047851
5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137082789
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
(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137254582
(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
(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

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 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) is 5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C=CC(O)C1OC2S/C(=N\CCC)NC2C(O)C1O.
What is the InChIKey of 5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is CWNGYBBCFSFUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-5-13-12-14-7-8(16)9(17)10(6(15)4-2)18-11(7)19-12/h4,6-11,15-17H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 288.37 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137028749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).