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

C21H20N2O5S2 — CID 53321356

IUPAC2-[(5-thiophen-3-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(-c2ccsc2)s1
InChIInChI=1S/C21H20N2O5S2/c22-7-12-2-1-11(21-20(27)19(26)18(25)15(9-24)28-21)5-14(12)6-17-23-8-16(30-17)13-3-4-29-10-13/h1-5,8,10,15,18-21,24-27H,6,9H2/t15-,18-,19+,20-,21+/m1/s1
InChIKeyLXXXIDBLCWDSKY-GRARQNNCSA-N
MW444.53 g/mol
LogP1.85
Rot. Bonds5

About 2-[(5-thiophen-3-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-thiophen-3-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 53321356) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[(5-thiophen-3-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-thiophen-3-yl-1,3-thiazol-2-yl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID53321356
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name2-[(5-thiophen-3-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(-c2ccsc2)s1
InChIInChI=1S/C21H20N2O5S2/c22-7-12-2-1-11(21-20(27)19(26)18(25)15(9-24)28-21)5-14(12)6-17-23-8-16(30-17)13-3-4-29-10-13/h1-5,8,10,15,18-21,24-27H,6,9H2/t15-,18-,19+,20-,21+/m1/s1
InChIKeyLXXXIDBLCWDSKY-GRARQNNCSA-N
XLogP1.85
TPSA126.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(5-thiophen-3-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-thiophen-3-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-thiophen-3-yl-1,3-thiazol-2-yl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 53321356) is 2-[(5-thiophen-3-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-thiophen-3-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-thiophen-3-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(-c2ccsc2)s1.
What is the InChIKey of 2-[(5-thiophen-3-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 LXXXIDBLCWDSKY-GRARQNNCSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c22-7-12-2-1-11(21-20(27)19(26)18(25)15(9-24)28-21)5-14(12)6-17-23-8-16(30-17)13-3-4-29-10-13/h1-5,8,10,15,18-21,24-27H,6,9H2/t15-,18-,19+,20-,21+/m1/s1.
What are the key properties of 2-[(5-thiophen-3-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-thiophen-3-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 444.53 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-3-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 53321356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).