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

C17H19F5N2O4S — CID 123367975

IUPAC5-[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
SMILESCN(C)C1=NC2C(OC(C(OCc3cccc(F)c3F)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C17H19F5N2O4S/c1-24(2)16-23-10-11(25)12(26)13(28-15(10)29-16)14(17(20,21)22)27-6-7-4-3-5-8(18)9(7)19/h3-5,10-15,25-26H,6H2,1-2H3
InChIKeyQBYLDDATQXUWQY-UHFFFAOYSA-N
MW442.41 g/mol
LogP1.89
Rot. Bonds4

About 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

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 (PubChem CID 123367975) has the molecular formula C17H19F5N2O4S and a molecular weight of 442.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID123367975
Molecular FormulaC17H19F5N2O4S
Molecular Weight442.41 g/mol
Exact Mass442.10
IUPAC Name5-[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
SMILESCN(C)C1=NC2C(OC(C(OCc3cccc(F)c3F)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C17H19F5N2O4S/c1-24(2)16-23-10-11(25)12(26)13(28-15(10)29-16)14(17(20,21)22)27-6-7-4-3-5-8(18)9(7)19/h3-5,10-15,25-26H,6H2,1-2H3
InChIKeyQBYLDDATQXUWQY-UHFFFAOYSA-N
XLogP1.89
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(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-(dimethylamino)-7-fluoro-5-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 78015264
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69082605
2-methylimino-5-[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 137169611
(3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69086195
(6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69084332
(1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine
CID 69280856
1-(2,3-difluorophenyl)-4-methylpent-3-en-2-ol
CID 115817051
1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 118131750
3-[(2,3-difluorophenyl)methoxy]phenol
CID 43659030
1-(2,3-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1=NC2C(OC(C(OCc3cccc(F)c3F)C(F)(F)F)C(O)C2O)S1.
What is the InChIKey of 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?
The InChIKey is QBYLDDATQXUWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N2O4S/c1-24(2)16-23-10-11(25)12(26)13(28-15(10)29-16)14(17(20,21)22)27-6-7-4-3-5-8(18)9(7)19/h3-5,10-15,25-26H,6H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 442.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123367975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).