(2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

C13H17N3O3S — CID 52945112

IUPAC(2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1nc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc2s1
InChIInChI=1S/C13H17N3O3S/c14-13-15-11-7(2-1-3-10(11)20-13)4-16-5-9(18)12(19)8(16)6-17/h1-3,8-9,12,17-19H,4-6H2,(H2,14,15)/t8-,9+,12-/m1/s1
InChIKeyKIBQUPXXBSRTPO-VDDIYKPWSA-N
MW295.36 g/mol
LogP-0.22
Rot. Bonds3

About (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 52945112) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID52945112
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1nc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc2s1
InChIInChI=1S/C13H17N3O3S/c14-13-15-11-7(2-1-3-10(11)20-13)4-16-5-9(18)12(19)8(16)6-17/h1-3,8-9,12,17-19H,4-6H2,(H2,14,15)/t8-,9+,12-/m1/s1
InChIKeyKIBQUPXXBSRTPO-VDDIYKPWSA-N
XLogP-0.22
TPSA102.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 52945112) is (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is Nc1nc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc2s1.
What is the InChIKey of (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is KIBQUPXXBSRTPO-VDDIYKPWSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-13-15-11-7(2-1-3-10(11)20-13)4-16-5-9(18)12(19)8(16)6-17/h1-3,8-9,12,17-19H,4-6H2,(H2,14,15)/t8-,9+,12-/m1/s1.
What are the key properties of (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 295.36 g/mol, XLogP of -0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[(2-amino-1,3-benzothiazol-4-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52945112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).