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

C21H14N2OS — CID 126196057

IUPAC4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C21H14N2OS/c22-13-15-5-7-16(8-6-15)14-24-18-11-9-17(10-12-18)21-23-19-3-1-2-4-20(19)25-21/h1-12H,14H2
InChIKeyTUWZXNVOOOIFKN-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.41
Rot. Bonds4

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

4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile (PubChem CID 126196057) has the molecular formula C21H14N2OS and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile
PubChem CID126196057
Molecular FormulaC21H14N2OS
Molecular Weight342.42 g/mol
Exact Mass342.08
IUPAC Name4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C21H14N2OS/c22-13-15-5-7-16(8-6-15)14-24-18-11-9-17(10-12-18)21-23-19-3-1-2-4-20(19)25-21/h1-12H,14H2
InChIKeyTUWZXNVOOOIFKN-UHFFFAOYSA-N
XLogP5.41
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile
CID 2200409
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole
CID 7919383
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 91678634
[4-(1,3-benzothiazol-2-yl)phenoxy]phosphane
CID 59576597
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile (CID 126196057) is 4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile?
The InChIKey is TUWZXNVOOOIFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS/c22-13-15-5-7-16(8-6-15)14-24-18-11-9-17(10-12-18)21-23-19-3-1-2-4-20(19)25-21/h1-12H,14H2.
What are the key properties of 4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile?
4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile has a molecular weight of 342.42 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126196057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).