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

C10H13F3N2O2S — CID 137147242

IUPAC2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESC=C(C1CC(O)C2N/C(=N/C)SC2O1)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-4(10(11,12)13)6-3-5(16)7-8(17-6)18-9(14-2)15-7/h5-8,16H,1,3H2,2H3,(H,14,15)
InChIKeyPVDSEBUSJIHSJZ-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.27
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]thiazol-7-ol

2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (PubChem CID 137147242) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 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]thiazol-7-ol.

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]thiazol-7-ol
PubChem CID137147242
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESC=C(C1CC(O)C2N/C(=N/C)SC2O1)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-4(10(11,12)13)6-3-5(16)7-8(17-6)18-9(14-2)15-7/h5-8,16H,1,3H2,2H3,(H,14,15)
InChIKeyPVDSEBUSJIHSJZ-UHFFFAOYSA-N
XLogP1.27
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,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,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607236
[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methylimino-5-prop-1-en-2-yl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] 2,2,2-trifluoroacetate
CID 136608237
CID 136608238
CID 136608238
(3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
CID 136619335
2-Methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
CID 137069250
5-Ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137069279
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
(3aR,5S,7S,7aR)-2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
CID 144378029
(3aR,5R,6S,7R,7aR)-2-methylimino-5-prop-1-en-2-yl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;2,2,2-trifluoroacetic acid
CID 161827643
(3aS,5R,6S,7R,7aS)-2-(methylamino)-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 76901197
(3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
CID 162574222

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]thiazol-7-ol?
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]thiazol-7-ol (CID 137147242) is 2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.
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]thiazol-7-ol?
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]thiazol-7-ol is C=C(C1CC(O)C2N/C(=N/C)SC2O1)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]thiazol-7-ol?
The InChIKey is PVDSEBUSJIHSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-4(10(11,12)13)6-3-5(16)7-8(17-6)18-9(14-2)15-7/h5-8,16H,1,3H2,2H3,(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]thiazol-7-ol?
2-methylimino-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol has a molecular weight of 282.29 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 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]thiazol-7-ol is sourced from PubChem (CID 137147242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).