4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde

C23H20N2O2S — CID 10068863

IUPAC4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCN(Cc2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N2O2S/c26-17-19-10-12-20(13-11-19)27-15-14-25(16-18-6-2-1-3-7-18)23-24-21-8-4-5-9-22(21)28-23/h1-13,17H,14-16H2
InChIKeyRMTHZGDHZPIVAO-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.19
Rot. Bonds8

About 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde

4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde (PubChem CID 10068863) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde
PubChem CID10068863
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCN(Cc2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N2O2S/c26-17-19-10-12-20(13-11-19)27-15-14-25(16-18-6-2-1-3-7-18)23-24-21-8-4-5-9-22(21)28-23/h1-13,17H,14-16H2
InChIKeyRMTHZGDHZPIVAO-UHFFFAOYSA-N
XLogP5.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid
CID 58694900
2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
CID 58694897
N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 7543226
N-[2-(4-formylphenoxy)ethyl]-N-methyl-2-phenylacetamide
CID 18998896
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide
CID 163718990
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845565
(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine
CID 177492082
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 141167970

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde?
The IUPAC name of 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde (CID 10068863) is 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde is O=Cc1ccc(OCCN(Cc2ccccc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde?
The InChIKey is RMTHZGDHZPIVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c26-17-19-10-12-20(13-11-19)27-15-14-25(16-18-6-2-1-3-7-18)23-24-21-8-4-5-9-22(21)28-23/h1-13,17H,14-16H2.
What are the key properties of 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde?
4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde has a molecular weight of 388.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde is sourced from PubChem (CID 10068863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).