(3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol

C11H18N2O3S — CID 67480525

IUPAC(3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
SMILESOC[C@H]1C[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O3S/c14-5-6-4-7-8(10(16)9(6)15)12-11(17-7)13-2-1-3-13/h6-10,14-16H,1-5H2/t6-,7+,8+,9-,10-/m1/s1
InChIKeyIRXIRYLXMCVIFK-SOYHJAILSA-N
MW258.34 g/mol
LogP-0.73
Rot. Bonds1

About (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol

(3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol (PubChem CID 67480525) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
PubChem CID67480525
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name(3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
SMILESOC[C@H]1C[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O3S/c14-5-6-4-7-8(10(16)9(6)15)12-11(17-7)13-2-1-3-13/h6-10,14-16H,1-5H2/t6-,7+,8+,9-,10-/m1/s1
InChIKeyIRXIRYLXMCVIFK-SOYHJAILSA-N
XLogP-0.73
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol?
The IUPAC name of (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol (CID 67480525) is (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol.
What is the SMILES notation for (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol?
The canonical SMILES for (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol is OC[C@H]1C[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol?
The InChIKey is IRXIRYLXMCVIFK-SOYHJAILSA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-5-6-4-7-8(10(16)9(6)15)12-11(17-7)13-2-1-3-13/h6-10,14-16H,1-5H2/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol?
(3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol has a molecular weight of 258.34 g/mol, XLogP of -0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol is sourced from PubChem (CID 67480525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).