2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline

C16H16N2OS — CID 79511111

IUPAC2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline
SMILESCCOc1ccc2nc(-c3cc(C)ccc3N)sc2c1
InChIInChI=1S/C16H16N2OS/c1-3-19-11-5-7-14-15(9-11)20-16(18-14)12-8-10(2)4-6-13(12)17/h4-9H,3,17H2,1-2H3
InChIKeyWSMCYCMHFQYBMH-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.25
Rot. Bonds3

About 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline

2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline (PubChem CID 79511111) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline.

Molecular Properties

Compound Name2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline
PubChem CID79511111
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline
SMILESCCOc1ccc2nc(-c3cc(C)ccc3N)sc2c1
InChIInChI=1S/C16H16N2OS/c1-3-19-11-5-7-14-15(9-11)20-16(18-14)12-8-10(2)4-6-13(12)17/h4-9H,3,17H2,1-2H3
InChIKeyWSMCYCMHFQYBMH-UHFFFAOYSA-N
XLogP4.25
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(6-ethoxy-1,3-benzothiazol-2-yl)phenol
CID 136712634
4-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-pyrazol-5-amine
CID 79518693
4-(6-ethoxy-1,3-benzothiazol-2-yl)pyridin-2-amine
CID 79519060
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-amine
CID 79511739
4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512202
4-iodo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512098
2-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 113308023
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
CID 157280824
6-ethoxy-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinolin-4-amine
CID 169487793
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline?
The IUPAC name of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline (CID 79511111) is 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline.
What is the SMILES notation for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline?
The canonical SMILES for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline is CCOc1ccc2nc(-c3cc(C)ccc3N)sc2c1.
What is the InChIKey of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline?
The InChIKey is WSMCYCMHFQYBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-3-19-11-5-7-14-15(9-11)20-16(18-14)12-8-10(2)4-6-13(12)17/h4-9H,3,17H2,1-2H3.
What are the key properties of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline?
2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline has a molecular weight of 284.38 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline is sourced from PubChem (CID 79511111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).