(2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C12H11ClFNO4S — CID 57499567

IUPAC(2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H11ClFNO4S/c13-4-1-5(14)8-7(2-4)20-12(15-8)11-10(18)9(17)6(3-16)19-11/h1-2,6,9-11,16-18H,3H2/t6-,9-,10-,11-/m1/s1
InChIKeyUBVXNBSUDKGINK-FOBYXSAKSA-N
MW319.74 g/mol
LogP1.24
Rot. Bonds2

About (2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57499567) has the molecular formula C12H11ClFNO4S and a molecular weight of 319.74 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57499567
Molecular FormulaC12H11ClFNO4S
Molecular Weight319.74 g/mol
Exact Mass319.01
IUPAC Name(2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H11ClFNO4S/c13-4-1-5(14)8-7(2-4)20-12(15-8)11-10(18)9(17)6(3-16)19-11/h1-2,6,9-11,16-18H,3H2/t6-,9-,10-,11-/m1/s1
InChIKeyUBVXNBSUDKGINK-FOBYXSAKSA-N
XLogP1.24
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 51.24
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-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 57499567) is (2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UBVXNBSUDKGINK-FOBYXSAKSA-N. The full InChI is InChI=1S/C12H11ClFNO4S/c13-4-1-5(14)8-7(2-4)20-12(15-8)11-10(18)9(17)6(3-16)19-11/h1-2,6,9-11,16-18H,3H2/t6-,9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 319.74 g/mol, XLogP of 1.24, 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-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57499567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).