2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C10H13F3N2O3S — CID 137132076

IUPAC2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C(C1OC2S/C(=N\C)NC2C(O)C1O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O3S/c1-3(10(11,12)13)7-6(17)5(16)4-8(18-7)19-9(14-2)15-4/h4-8,16-17H,1H2,2H3,(H,14,15)
InChIKeyTUCBBYDDDWUBJZ-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.24
Rot. Bonds1

About 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137132076) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137132076
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC Name2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C(C1OC2S/C(=N\C)NC2C(O)C1O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O3S/c1-3(10(11,12)13)7-6(17)5(16)4-8(18-7)19-9(14-2)15-4/h4-8,16-17H,1H2,2H3,(H,14,15)
InChIKeyTUCBBYDDDWUBJZ-UHFFFAOYSA-N
XLogP0.24
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

MK-8719
CID 136416849
(3aR,5S,6S,7R,7aR)-5-[(1R)-1-fluoroethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331788
(3aR,5R,6S,7R,7aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331716
CID 136416823
CID 136416823
(3aR,5R,6S,7R,7aR)-2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 76683658
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 134402852
(3aR,5S,6S,7R,7aR)-5-[(1S)-1-fluoroethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331726
(3aR,5R,6S,7R,7aR)-5-(2-fluoroethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331751
CID 136331793
CID 136331793
CID 136331799
CID 136331799
CID 136331818
CID 136331818
CID 136396627
CID 136396627

Frequently Asked Questions

What is the IUPAC name of 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137132076) is 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C=C(C1OC2S/C(=N\C)NC2C(O)C1O)C(F)(F)F.
What is the InChIKey of 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is TUCBBYDDDWUBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c1-3(10(11,12)13)7-6(17)5(16)4-8(18-7)19-9(14-2)15-4/h4-8,16-17H,1H2,2H3,(H,14,15).
What are the key properties of 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 298.29 g/mol, XLogP of 0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137132076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).