(2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C12H13NO4S — CID 23273166

IUPAC(2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13NO4S/c14-5-7-9(15)10(16)11(17-7)12-13-6-3-1-2-4-8(6)18-12/h1-4,7,9-11,14-16H,5H2/t7-,9-,10-,11-/m1/s1
InChIKeyMGSBRNUFBRDTEE-QCNRFFRDSA-N
MW267.31 g/mol
LogP0.45
Rot. Bonds2

About (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 23273166) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID23273166
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13NO4S/c14-5-7-9(15)10(16)11(17-7)12-13-6-3-1-2-4-8(6)18-12/h1-4,7,9-11,14-16H,5H2/t7-,9-,10-,11-/m1/s1
InChIKeyMGSBRNUFBRDTEE-QCNRFFRDSA-N
XLogP0.45
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 23273166) is (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MGSBRNUFBRDTEE-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-5-7-9(15)10(16)11(17-7)12-13-6-3-1-2-4-8(6)18-12/h1-4,7,9-11,14-16H,5H2/t7-,9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 267.31 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 23273166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).