2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline

C13H9BrN2OS — CID 81499967

IUPAC2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline
SMILESNc1cccc(Br)c1Oc1nc2ccccc2s1
InChIInChI=1S/C13H9BrN2OS/c14-8-4-3-5-9(15)12(8)17-13-16-10-6-1-2-7-11(10)18-13/h1-7H,15H2
InChIKeyKIVCDTRGDJRNFZ-UHFFFAOYSA-N
MW321.20 g/mol
LogP4.43
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline

2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline (PubChem CID 81499967) has the molecular formula C13H9BrN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline
PubChem CID81499967
Molecular FormulaC13H9BrN2OS
Molecular Weight321.20 g/mol
Exact Mass319.96
IUPAC Name2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline
SMILESNc1cccc(Br)c1Oc1nc2ccccc2s1
InChIInChI=1S/C13H9BrN2OS/c14-8-4-3-5-9(15)12(8)17-13-16-10-6-1-2-7-11(10)18-13/h1-7H,15H2
InChIKeyKIVCDTRGDJRNFZ-UHFFFAOYSA-N
XLogP4.43
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 54.43
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-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline
CID 107501103
4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417456
2-(1,3-benzothiazol-2-yloxy)-5-fluoroaniline
CID 62367674
3-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]aniline
CID 81499302
4-(1,3-benzothiazol-2-yloxy)-3-fluoroaniline
CID 43259362
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline
CID 114476346
2-(1,3-benzothiazol-2-ylmethoxy)-3-methylaniline
CID 104630915
2-(2-bromo-6-methoxyphenyl)-1,3-benzothiazole
CID 132514015
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline?
The IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline (CID 81499967) is 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline is Nc1cccc(Br)c1Oc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline?
The InChIKey is KIVCDTRGDJRNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS/c14-8-4-3-5-9(15)12(8)17-13-16-10-6-1-2-7-11(10)18-13/h1-7H,15H2.
What are the key properties of 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline?
2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline has a molecular weight of 321.20 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline is sourced from PubChem (CID 81499967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).