(3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C16H18F4N2O4S — CID 137137016

IUPAC(3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)C([C@@H](OCc3ccccc3F)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C16H18F4N2O4S/c1-21-15-22-9-10(23)11(24)12(26-14(9)27-15)13(16(18,19)20)25-6-7-4-2-3-5-8(7)17/h2-5,9-14,23-24H,6H2,1H3,(H,21,22)/t9-,10-,11+,12?,13-,14-/m1/s1
InChIKeyRQVIRZGWVIPNCD-GSWZFVNLSA-N
MW410.39 g/mol
LogP1.41
Rot. Bonds4

About (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137137016) has the molecular formula C16H18F4N2O4S and a molecular weight of 410.39 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137137016
Molecular FormulaC16H18F4N2O4S
Molecular Weight410.39 g/mol
Exact Mass410.09
IUPAC Name(3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)C([C@@H](OCc3ccccc3F)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C16H18F4N2O4S/c1-21-15-22-9-10(23)11(24)12(26-14(9)27-15)13(16(18,19)20)25-6-7-4-2-3-5-8(7)17/h2-5,9-14,23-24H,6H2,1H3,(H,21,22)/t9-,10-,11+,12?,13-,14-/m1/s1
InChIKeyRQVIRZGWVIPNCD-GSWZFVNLSA-N
XLogP1.41
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-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-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137003639
2-methylimino-5-(2,2,2-trifluoro-1-phenoxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137150579
5-[1-[(2,3-difluorophenyl)methoxy]-2,2,2-trifluoroethyl]-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 123367975
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
(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
5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137127842
2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137128848
3-amino-2-[(2-fluorophenyl)methoxy]-4,4-dimethylpentan-1-ol
CID 114358290
1-(4-chlorobutan-2-yloxymethyl)-2-fluorobenzene
CID 134202097
2-(2-fluorophenyl)-2-[(2-fluorophenyl)methoxy]ethanamine
CID 63934056
2-[(2-fluorophenyl)methoxy]-3-methoxy-N-methylpropan-1-amine
CID 103228719
(3aS,5R,6S,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247207

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137137016) is (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/N[C@@H]2[C@@H](O)[C@H](O)C([C@@H](OCc3ccccc3F)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is RQVIRZGWVIPNCD-GSWZFVNLSA-N. The full InChI is InChI=1S/C16H18F4N2O4S/c1-21-15-22-9-10(23)11(24)12(26-14(9)27-15)13(16(18,19)20)25-6-7-4-2-3-5-8(7)17/h2-5,9-14,23-24H,6H2,1H3,(H,21,22)/t9-,10-,11+,12?,13-,14-/m1/s1.
What are the key properties of (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 410.39 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137137016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).