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

C12H21FN2O3S — CID 137018947

IUPAC5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCC/N=C1/NC2C(OC(C(C)(C)F)C(O)C2O)S1
InChIInChI=1S/C12H21FN2O3S/c1-4-5-14-11-15-6-7(16)8(17)9(12(2,3)13)18-10(6)19-11/h6-10,16-17H,4-5H2,1-3H3,(H,14,15)
InChIKeyPNZZHORRAGTSSA-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.65
Rot. Bonds3

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

5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137018947) has the molecular formula C12H21FN2O3S and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137018947
Molecular FormulaC12H21FN2O3S
Molecular Weight292.38 g/mol
Exact Mass292.13
IUPAC Name5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCC/N=C1/NC2C(OC(C(C)(C)F)C(O)C2O)S1
InChIInChI=1S/C12H21FN2O3S/c1-4-5-14-11-15-6-7(16)8(17)9(12(2,3)13)18-10(6)19-11/h6-10,16-17H,4-5H2,1-3H3,(H,14,15)
InChIKeyPNZZHORRAGTSSA-UHFFFAOYSA-N
XLogP0.65
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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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
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
(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-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137028749
5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137082789
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
(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
2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137047851
(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,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

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 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) is 5-(2-fluoropropan-2-yl)-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-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CCC/N=C1/NC2C(OC(C(C)(C)F)C(O)C2O)S1.
What is the InChIKey of 5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is PNZZHORRAGTSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O3S/c1-4-5-14-11-15-6-7(16)8(17)9(12(2,3)13)18-10(6)19-11/h6-10,16-17H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 292.38 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137018947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).