[(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

C12H15F3N2O4S — CID 136608237

IUPAC[(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
SMILESC=C(C)[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C12H15F3N2O4S/c1-4(2)7-6(18)8(21-10(19)12(13,14)15)5-9(20-7)22-11(16-3)17-5/h5-9,18H,1H2,2-3H3,(H,16,17)/t5-,6-,7-,8-,9-/m1/s1
InChIKeySVGHJKZNSGTAMV-JGKVKWKGSA-N
MW340.32 g/mol
LogP0.81
Rot. Bonds2

About [(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

[(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 (PubChem CID 136608237) has the molecular formula C12H15F3N2O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID136608237
Molecular FormulaC12H15F3N2O4S
Molecular Weight340.32 g/mol
Exact Mass340.07
IUPAC Name[(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
SMILESC=C(C)[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C12H15F3N2O4S/c1-4(2)7-6(18)8(21-10(19)12(13,14)15)5-9(20-7)22-11(16-3)17-5/h5-9,18H,1H2,2-3H3,(H,16,17)/t5-,6-,7-,8-,9-/m1/s1
InChIKeySVGHJKZNSGTAMV-JGKVKWKGSA-N
XLogP0.81
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](OC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is SVGHJKZNSGTAMV-JGKVKWKGSA-N. The full InChI is InChI=1S/C12H15F3N2O4S/c1-4(2)7-6(18)8(21-10(19)12(13,14)15)5-9(20-7)22-11(16-3)17-5/h5-9,18H,1H2,2-3H3,(H,16,17)/t5-,6-,7-,8-,9-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 340.32 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 136608237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).