3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile

C10H7ClN2O2S — CID 171870458

IUPAC3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C10H7ClN2O2S/c11-10-13-6-2-1-5(3-8(6)16-10)9(15)7(14)4-12/h1-3,7,9,14-15H
InChIKeyPDEAQYCLOSQNTI-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.87
Rot. Bonds2

About 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile

3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171870458) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile
PubChem CID171870458
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Name3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C10H7ClN2O2S/c11-10-13-6-2-1-5(3-8(6)16-10)9(15)7(14)4-12/h1-3,7,9,14-15H
InChIKeyPDEAQYCLOSQNTI-UHFFFAOYSA-N
XLogP1.87
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile (CID 171870458) is 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is PDEAQYCLOSQNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/c11-10-13-6-2-1-5(3-8(6)16-10)9(15)7(14)4-12/h1-3,7,9,14-15H.
What are the key properties of 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile?
3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 254.70 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).