(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C17H21F3N2O4S — CID 137003655

IUPAC(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)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@@H]([C@@H](OCc3ccc(C)cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C17H21F3N2O4S/c1-8-3-5-9(6-4-8)7-25-14(17(18,19)20)13-12(24)11(23)10-15(26-13)27-16(21-2)22-10/h3-6,10-15,23-24H,7H2,1-2H3,(H,21,22)/t10-,11-,12+,13+,14-,15-/m1/s1
InChIKeyFKRXVZFCVGAMGW-PEZGRIKUSA-N
MW406.43 g/mol
LogP1.58
Rot. Bonds4

About (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137003655) has the molecular formula C17H21F3N2O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137003655
Molecular FormulaC17H21F3N2O4S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC Name(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)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@@H]([C@@H](OCc3ccc(C)cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C17H21F3N2O4S/c1-8-3-5-9(6-4-8)7-25-14(17(18,19)20)13-12(24)11(23)10-15(26-13)27-16(21-2)22-10/h3-6,10-15,23-24H,7H2,1-2H3,(H,21,22)/t10-,11-,12+,13+,14-,15-/m1/s1
InChIKeyFKRXVZFCVGAMGW-PEZGRIKUSA-N
XLogP1.58
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137003655) is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)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,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)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@@H]([C@@H](OCc3ccc(C)cc3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is FKRXVZFCVGAMGW-PEZGRIKUSA-N. The full InChI is InChI=1S/C17H21F3N2O4S/c1-8-3-5-9(6-4-8)7-25-14(17(18,19)20)13-12(24)11(23)10-15(26-13)27-16(21-2)22-10/h3-6,10-15,23-24H,7H2,1-2H3,(H,21,22)/t10-,11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 406.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137003655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).