(3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol

C11H11ClN2OS — CID 175964108

IUPAC(3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN[C@H](c2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C11H11ClN2OS/c12-6-1-2-10-8(3-6)14-11(16-10)9-4-7(15)5-13-9/h1-3,7,9,13,15H,4-5H2/t7-,9+/m1/s1
InChIKeyHTGHBMJDCAZSDG-APPZFPTMSA-N
MW254.74 g/mol
LogP2.35
Rot. Bonds1

About (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol

(3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol (PubChem CID 175964108) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
PubChem CID175964108
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name(3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN[C@H](c2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C11H11ClN2OS/c12-6-1-2-10-8(3-6)14-11(16-10)9-4-7(15)5-13-9/h1-3,7,9,13,15H,4-5H2/t7-,9+/m1/s1
InChIKeyHTGHBMJDCAZSDG-APPZFPTMSA-N
XLogP2.35
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol (CID 175964108) is (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol is O[C@H]1CN[C@H](c2nc3cc(Cl)ccc3s2)C1.
What is the InChIKey of (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
The InChIKey is HTGHBMJDCAZSDG-APPZFPTMSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c12-6-1-2-10-8(3-6)14-11(16-10)9-4-7(15)5-13-9/h1-3,7,9,13,15H,4-5H2/t7-,9+/m1/s1.
What are the key properties of (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol?
(3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol has a molecular weight of 254.74 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 175964108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).