(3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

C9H14F2N2O2S — CID 136619335

IUPAC(3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESCC/N=C1/N[C@H]2[C@H](O[C@H](C(F)F)C[C@@H]2O)S1
InChIInChI=1S/C9H14F2N2O2S/c1-2-12-9-13-6-4(14)3-5(7(10)11)15-8(6)16-9/h4-8,14H,2-3H2,1H3,(H,12,13)/t4-,5-,6+,8+/m0/s1
InChIKeyBZTXPMIOKZEHEE-LZCNBPATSA-N
MW252.29 g/mol
LogP0.81
Rot. Bonds2

About (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

(3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (PubChem CID 136619335) has the molecular formula C9H14F2N2O2S and a molecular weight of 252.29 g/mol. Its IUPAC name is (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.

Molecular Properties

Compound Name(3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
PubChem CID136619335
Molecular FormulaC9H14F2N2O2S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name(3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESCC/N=C1/N[C@H]2[C@H](O[C@H](C(F)F)C[C@@H]2O)S1
InChIInChI=1S/C9H14F2N2O2S/c1-2-12-9-13-6-4(14)3-5(7(10)11)15-8(6)16-9/h4-8,14H,2-3H2,1H3,(H,12,13)/t4-,5-,6+,8+/m0/s1
InChIKeyBZTXPMIOKZEHEE-LZCNBPATSA-N
XLogP0.81
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol with MolForge

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Related Compounds

MK-8719
CID 136416849
(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136416820
(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-2-(propylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57521037
(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(propylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57521134
(3aR,5R,6S,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136416802
(3aR,5R,6S,7R,7aR)-2-ethylimino-5-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136416815
CID 136416829
CID 136416829
CID 136416830
CID 136416830
(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136416923
(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
US9409924, (3aR,5R,6R,7S,7aR)-2-(ethylamino)-7-fluoro-5-(hydroxymethyl)-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 136416822
(3aR,5R,6R,7S,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607206

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The IUPAC name of (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) is (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.
What is the SMILES notation for (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The canonical SMILES for (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is CC/N=C1/N[C@H]2[C@H](O[C@H](C(F)F)C[C@@H]2O)S1.
What is the InChIKey of (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The InChIKey is BZTXPMIOKZEHEE-LZCNBPATSA-N. The full InChI is InChI=1S/C9H14F2N2O2S/c1-2-12-9-13-6-4(14)3-5(7(10)11)15-8(6)16-9/h4-8,14H,2-3H2,1H3,(H,12,13)/t4-,5-,6+,8+/m0/s1.
What are the key properties of (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
(3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol has a molecular weight of 252.29 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is sourced from PubChem (CID 136619335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).