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

C21H13BrN2OS — CID 126202262

IUPAC2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(-c2nc3ccccc3s2)cc1Br
InChIInChI=1S/C21H13BrN2OS/c22-17-11-14(21-24-18-7-3-4-8-20(18)26-21)9-10-19(17)25-13-16-6-2-1-5-15(16)12-23/h1-11H,13H2
InChIKeyYIJCHHJCJGWLHA-UHFFFAOYSA-N
MW421.32 g/mol
LogP6.18
Rot. Bonds4

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

2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile (PubChem CID 126202262) has the molecular formula C21H13BrN2OS and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile
PubChem CID126202262
Molecular FormulaC21H13BrN2OS
Molecular Weight421.32 g/mol
Exact Mass419.99
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(-c2nc3ccccc3s2)cc1Br
InChIInChI=1S/C21H13BrN2OS/c22-17-11-14(21-24-18-7-3-4-8-20(18)26-21)9-10-19(17)25-13-16-6-2-1-5-15(16)12-23/h1-11H,13H2
InChIKeyYIJCHHJCJGWLHA-UHFFFAOYSA-N
XLogP6.18
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 126272669
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 63050960
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
2-(1,3-benzothiazol-2-ylmethoxy)benzonitrile
CID 2714599
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile
CID 126196057
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile (CID 126202262) is 2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(-c2nc3ccccc3s2)cc1Br.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile?
The InChIKey is YIJCHHJCJGWLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2OS/c22-17-11-14(21-24-18-7-3-4-8-20(18)26-21)9-10-19(17)25-13-16-6-2-1-5-15(16)12-23/h1-11H,13H2.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile?
2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile has a molecular weight of 421.32 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126202262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).