(2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile

C13H8N2O2S — CID 101236234

IUPAC(2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile
SMILESN#C[C@H](O)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C13H8N2O2S/c14-7-9(16)10-5-6-11(17-10)13-15-8-3-1-2-4-12(8)18-13/h1-6,9,16H/t9-/m0/s1
InChIKeyQESZYHDFJRFTOG-VIFPVBQESA-N
MW256.29 g/mol
LogP3.11
Rot. Bonds2

About (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile

(2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile (PubChem CID 101236234) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile
PubChem CID101236234
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name(2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile
SMILESN#C[C@H](O)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C13H8N2O2S/c14-7-9(16)10-5-6-11(17-10)13-15-8-3-1-2-4-12(8)18-13/h1-6,9,16H/t9-/m0/s1
InChIKeyQESZYHDFJRFTOG-VIFPVBQESA-N
XLogP3.11
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile
CID 101236232
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 943829
2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4571773
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]ethanamine
CID 170888031
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
1-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propan-2-amine
CID 170891330
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
5-(1,3-benzothiazol-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide
CID 134035305
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol
CID 43215803
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile?
The IUPAC name of (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile (CID 101236234) is (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile.
What is the SMILES notation for (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile?
The canonical SMILES for (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile is N#C[C@H](O)c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile?
The InChIKey is QESZYHDFJRFTOG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H8N2O2S/c14-7-9(16)10-5-6-11(17-10)13-15-8-3-1-2-4-12(8)18-13/h1-6,9,16H/t9-/m0/s1.
What are the key properties of (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile?
(2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile has a molecular weight of 256.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 101236234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).