2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C21H20N2O6S — CID 53325317

IUPAC2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ncc(-c2ccco2)s1
InChIInChI=1S/C21H20N2O6S/c22-8-12-4-3-11(21-20(27)19(26)18(25)15(10-24)29-21)6-13(12)7-17-23-9-16(30-17)14-2-1-5-28-14/h1-6,9,15,18-21,24-27H,7,10H2/t15-,18-,19+,20-,21+/m1/s1
InChIKeyJJNONZCQHVTQGR-GRARQNNCSA-N
MW428.47 g/mol
LogP1.38
Rot. Bonds5

About 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 53325317) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID53325317
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ncc(-c2ccco2)s1
InChIInChI=1S/C21H20N2O6S/c22-8-12-4-3-11(21-20(27)19(26)18(25)15(10-24)29-21)6-13(12)7-17-23-9-16(30-17)14-2-1-5-28-14/h1-6,9,15,18-21,24-27H,7,10H2/t15-,18-,19+,20-,21+/m1/s1
InChIKeyJJNONZCQHVTQGR-GRARQNNCSA-N
XLogP1.38
TPSA139.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 53325317) is 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is N#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ncc(-c2ccco2)s1.
What is the InChIKey of 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is JJNONZCQHVTQGR-GRARQNNCSA-N. The full InChI is InChI=1S/C21H20N2O6S/c22-8-12-4-3-11(21-20(27)19(26)18(25)15(10-24)29-21)6-13(12)7-17-23-9-16(30-17)14-2-1-5-28-14/h1-6,9,15,18-21,24-27H,7,10H2/t15-,18-,19+,20-,21+/m1/s1.
What are the key properties of 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 428.47 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 53325317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).