(2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H15NO5S — CID 657044

IUPAC(2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1
InChIKeyVXYWGTFRKRQDQI-DVYMNCLGSA-N
MW297.33 g/mol
LogP-0.19
Rot. Bonds2

About (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 657044) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID657044
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1
InChIKeyVXYWGTFRKRQDQI-DVYMNCLGSA-N
XLogP-0.19
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 657044) is (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VXYWGTFRKRQDQI-DVYMNCLGSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 297.33 g/mol, XLogP of -0.19, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 657044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).