4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile

C17H14N2OS — CID 115649817

IUPAC4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1nc2ccccc2s1
InChIInChI=1S/C17H14N2OS/c1-11-7-13(9-18)8-12(2)17(11)20-10-16-19-14-5-3-4-6-15(14)21-16/h3-8H,10H2,1-2H3
InChIKeyKUHZXDJUGOZLPT-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.36
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile

4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile (PubChem CID 115649817) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile
PubChem CID115649817
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1nc2ccccc2s1
InChIInChI=1S/C17H14N2OS/c1-11-7-13(9-18)8-12(2)17(11)20-10-16-19-14-5-3-4-6-15(14)21-16/h3-8H,10H2,1-2H3
InChIKeyKUHZXDJUGOZLPT-UHFFFAOYSA-N
XLogP4.36
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile
CID 17434027
2-(1,3-benzothiazol-2-ylmethoxy)-3-methylaniline
CID 104630915
2-(1,3-benzothiazol-2-ylmethoxy)benzonitrile
CID 2714599
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2,3,5-trimethylphenyl]carbamate
CID 18932215
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline
CID 104630885
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
CID 104631391
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol
CID 104631332
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile (CID 115649817) is 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile?
The InChIKey is KUHZXDJUGOZLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-11-7-13(9-18)8-12(2)17(11)20-10-16-19-14-5-3-4-6-15(14)21-16/h3-8H,10H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile?
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile has a molecular weight of 294.38 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 115649817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).