(2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H20F3NO6S — CID 67995455

IUPAC(2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccoc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20F3NO6S/c22-21(23,24)13-2-1-10(20-19(29)18(28)17(27)14(8-26)31-20)5-12(13)6-16-25-7-15(32-16)11-3-4-30-9-11/h1-5,7,9,14,17-20,26-29H,6,8H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyJCVCSDHNYHGRAW-QSWMPLQWSA-N
MW471.45 g/mol
LogP2.53
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67995455) has the molecular formula C21H20F3NO6S and a molecular weight of 471.45 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID67995455
Molecular FormulaC21H20F3NO6S
Molecular Weight471.45 g/mol
Exact Mass471.10
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccoc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20F3NO6S/c22-21(23,24)13-2-1-10(20-19(29)18(28)17(27)14(8-26)31-20)5-12(13)6-16-25-7-15(32-16)11-3-4-30-9-11/h1-5,7,9,14,17-20,26-29H,6,8H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyJCVCSDHNYHGRAW-QSWMPLQWSA-N
XLogP2.53
TPSA116.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 67995455) is (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccoc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JCVCSDHNYHGRAW-QSWMPLQWSA-N. The full InChI is InChI=1S/C21H20F3NO6S/c22-21(23,24)13-2-1-10(20-19(29)18(28)17(27)14(8-26)31-20)5-12(13)6-16-25-7-15(32-16)11-3-4-30-9-11/h1-5,7,9,14,17-20,26-29H,6,8H2/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 471.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[[5-(furan-3-yl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67995455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).