4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile

C21H13ClN2OS — CID 2200409

IUPAC4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H13ClN2OS/c22-16-9-10-19(25-13-15-7-5-14(12-23)6-8-15)17(11-16)21-24-18-3-1-2-4-20(18)26-21/h1-11H,13H2
InChIKeyDJOYWRRFELWRST-UHFFFAOYSA-N
MW376.87 g/mol
LogP6.07
Rot. Bonds4

About 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile

4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile (PubChem CID 2200409) has the molecular formula C21H13ClN2OS and a molecular weight of 376.87 g/mol. Its IUPAC name is 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile
PubChem CID2200409
Molecular FormulaC21H13ClN2OS
Molecular Weight376.87 g/mol
Exact Mass376.04
IUPAC Name4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H13ClN2OS/c22-16-9-10-19(25-13-15-7-5-14(12-23)6-8-15)17(11-16)21-24-18-3-1-2-4-20(18)26-21/h1-11H,13H2
InChIKeyDJOYWRRFELWRST-UHFFFAOYSA-N
XLogP6.07
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.87
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dibutyl-(3-{4-[2-(5-chloro-benzothiazol-2-yl)-vinyl]-phenoxy}-propyl)-amine;hydrochloride
CID 14146377
Benzonitrile, 3-[5-(2-benzothiazolylmethoxy)-2-chlorophenoxy]-5-chloro-
CID 16045256
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
(Z)-2-(1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)-3-hydroxybut-2-enenitrile
CID 135433206
2-(1,3-Benzothiazol-2-YL)-3-(2H-chromen-3-YL)acrylonitrile
CID 1160495
2-{1-[(4-Chloro-2-methylphenoxy)acetyl]piperidin-4-yl}-1,3-benzothiazole
CID 16015880
2-(2-(Benzyloxy)phenyl)-6-methoxybenzo[d]thiazole
CID 25232009
2-Benzoxy-5-(2-methylbenzo[d]thiazol-5-yl)benzonitrile
CID 46888043
2-(1,3-Benzothiazol-2-yl)-4-chlorophenol
CID 233869
2-[(4-Chlorophenoxy)methyl]-1,3-benzothiazole
CID 401578
(2E)-2-(1,3-Benzothiazol-2-YL)-3-[4-(benzyloxy)phenyl]prop-2-enenitrile
CID 5954571
2-Chloro-4-(5-phenoxy-1,3-benzothiazol-2-yl)aniline
CID 44342169

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile (CID 2200409) is 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile?
The InChIKey is DJOYWRRFELWRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2OS/c22-16-9-10-19(25-13-15-7-5-14(12-23)6-8-15)17(11-16)21-24-18-3-1-2-4-20(18)26-21/h1-11H,13H2.
What are the key properties of 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile?
4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile has a molecular weight of 376.87 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 2200409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).