(2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile

C13H7ClN2O2S — CID 101236232

IUPAC(2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile
SMILESN#C[C@H](O)c1ccc(-c2nc3c(Cl)cccc3s2)o1
InChIInChI=1S/C13H7ClN2O2S/c14-7-2-1-3-11-12(7)16-13(19-11)10-5-4-9(18-10)8(17)6-15/h1-5,8,17H/t8-/m0/s1
InChIKeyMJZLXJSWVRBUQI-QMMMGPOBSA-N
MW290.73 g/mol
LogP3.77
Rot. Bonds2

About (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile

(2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile (PubChem CID 101236232) has the molecular formula C13H7ClN2O2S and a molecular weight of 290.73 g/mol. Its IUPAC name is (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile
PubChem CID101236232
Molecular FormulaC13H7ClN2O2S
Molecular Weight290.73 g/mol
Exact Mass289.99
IUPAC Name(2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile
SMILESN#C[C@H](O)c1ccc(-c2nc3c(Cl)cccc3s2)o1
InChIInChI=1S/C13H7ClN2O2S/c14-7-2-1-3-11-12(7)16-13(19-11)10-5-4-9(18-10)8(17)6-15/h1-5,8,17H/t8-/m0/s1
InChIKeyMJZLXJSWVRBUQI-QMMMGPOBSA-N
XLogP3.77
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.77
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-(1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile
CID 101236234
4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
CID 50850199
4-chloro-2-(4-iodophenyl)-1,3-benzothiazole
CID 95910617
4-chloro-2-naphthalen-1-yl-1,3-benzothiazole
CID 50850248
4-chloro-2-(dichloromethyl)-1,3-benzothiazole
CID 119088723
3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 50850300
2,4-dichloro-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
CID 50850275
4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
CID 95910467
4-chloro-1,3-benzothiazole-2-carboxamide
CID 22283388
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
(4-chloro-1,3-benzothiazol-2-yl)hydrazine
CID 2049837
2,4-dibromo-6-(4-chloro-1,3-benzothiazol-2-yl)aniline
CID 50850276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile?
The IUPAC name of (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile (CID 101236232) is (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile.
What is the SMILES notation for (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile?
The canonical SMILES for (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile is N#C[C@H](O)c1ccc(-c2nc3c(Cl)cccc3s2)o1.
What is the InChIKey of (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile?
The InChIKey is MJZLXJSWVRBUQI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H7ClN2O2S/c14-7-2-1-3-11-12(7)16-13(19-11)10-5-4-9(18-10)8(17)6-15/h1-5,8,17H/t8-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile?
(2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile has a molecular weight of 290.73 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chloro-1,3-benzothiazol-2-yl)furan-2-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 101236232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).