4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline

C13H9ClN2OS — CID 21298104

IUPAC4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline
SMILESNc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C13H9ClN2OS/c14-8-1-6-12-11(7-8)16-13(18-12)17-10-4-2-9(15)3-5-10/h1-7H,15H2
InChIKeyJJFQNGRYHWENOZ-UHFFFAOYSA-N
MW276.75 g/mol
LogP4.32
Rot. Bonds2

About 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline

4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline (PubChem CID 21298104) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline.

Molecular Properties

Compound Name4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline
PubChem CID21298104
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline
SMILESNc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C13H9ClN2OS/c14-8-1-6-12-11(7-8)16-13(18-12)17-10-4-2-9(15)3-5-10/h1-7H,15H2
InChIKeyJJFQNGRYHWENOZ-UHFFFAOYSA-N
XLogP4.32
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
2-(4-methoxyphenoxy)-1,3-benzothiazol-6-amine
CID 55176124
[3-chloro-5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]carbamic acid
CID 18511544
2-(4-bromophenoxy)-1,3-benzothiazol-6-amine
CID 55175741
5-chloro-2-(6-chloro-2-methylquinolin-4-yl)oxy-1,3-benzothiazole
CID 2799524
5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole
CID 67207416
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N,N-dimethylethanamine
CID 69148258
3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126645092
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid
CID 126644742
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126644816
ethyl 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57215820
(2R)-2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N-methoxypropanamide
CID 160971171

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline?
The IUPAC name of 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline (CID 21298104) is 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline.
What is the SMILES notation for 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline?
The canonical SMILES for 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline is Nc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1.
What is the InChIKey of 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline?
The InChIKey is JJFQNGRYHWENOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c14-8-1-6-12-11(7-8)16-13(18-12)17-10-4-2-9(15)3-5-10/h1-7H,15H2.
What are the key properties of 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline?
4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline has a molecular weight of 276.75 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline is sourced from PubChem (CID 21298104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).