2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile

C15H10N2O2S — CID 135830953

IUPAC2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile
SMILESN#CCc1cc(O)cc2sc(-c3ccc(O)cc3)nc12
InChIInChI=1S/C15H10N2O2S/c16-6-5-10-7-12(19)8-13-14(10)17-15(20-13)9-1-3-11(18)4-2-9/h1-4,7-8,18-19H,5H2
InChIKeyZRKISYHQAJBZFO-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.44
Rot. Bonds2

About 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile

2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile (PubChem CID 135830953) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile
PubChem CID135830953
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile
SMILESN#CCc1cc(O)cc2sc(-c3ccc(O)cc3)nc12
InChIInChI=1S/C15H10N2O2S/c16-6-5-10-7-12(19)8-13-14(10)17-15(20-13)9-1-3-11(18)4-2-9/h1-4,7-8,18-19H,5H2
InChIKeyZRKISYHQAJBZFO-UHFFFAOYSA-N
XLogP3.44
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol
CID 135830968
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
4-[5-(4-hydroxyphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenol
CID 716380
2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile
CID 122435518
2-(4-hydroxyphenyl)acetonitrile
CID 26548
4-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 135600436
2-(4-fluorophenyl)-1,3-benzothiazol-6-ol
CID 16734166
2-[4-tert-butyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82438554
2-(7-hydroxyquinolin-3-yl)acetonitrile
CID 137194392
2-(2,3-difluoro-5-hydroxyphenyl)acetonitrile
CID 118815281
2-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82428583
2-[4-(6-amino-3-pyridinyl)phenyl]-1,3-benzothiazol-6-ol
CID 146253215

Frequently Asked Questions

What is the IUPAC name of 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile?
The IUPAC name of 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile (CID 135830953) is 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile is N#CCc1cc(O)cc2sc(-c3ccc(O)cc3)nc12.
What is the InChIKey of 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile?
The InChIKey is ZRKISYHQAJBZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c16-6-5-10-7-12(19)8-13-14(10)17-15(20-13)9-1-3-11(18)4-2-9/h1-4,7-8,18-19H,5H2.
What are the key properties of 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile?
2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile has a molecular weight of 282.32 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-hydroxy-2-(4-hydroxyphenyl)-1,3-benzothiazol-4-yl]acetonitrile is sourced from PubChem (CID 135830953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).