3-(1,3-benzothiazol-2-yl)-4-bromoaniline

C13H9BrN2S — CID 113281149

IUPAC3-(1,3-benzothiazol-2-yl)-4-bromoaniline
SMILESNc1ccc(Br)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H9BrN2S/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKeyCCWRNTLJYAPEST-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.31
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-4-bromoaniline

3-(1,3-benzothiazol-2-yl)-4-bromoaniline (PubChem CID 113281149) has the molecular formula C13H9BrN2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-bromoaniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-bromoaniline
PubChem CID113281149
Molecular FormulaC13H9BrN2S
Molecular Weight305.20 g/mol
Exact Mass303.97
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-bromoaniline
SMILESNc1ccc(Br)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H9BrN2S/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKeyCCWRNTLJYAPEST-UHFFFAOYSA-N
XLogP4.31
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 115296481
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
2-(3-bromo-4-pyridinyl)-1,3-benzothiazole
CID 145026015
2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
CID 19930351
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
5-[2-(1,3-benzothiazol-2-yl)phenyl]-1H-pyrazol-3-amine
CID 117472107

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-bromoaniline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-bromoaniline (CID 113281149) is 3-(1,3-benzothiazol-2-yl)-4-bromoaniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-bromoaniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-bromoaniline is Nc1ccc(Br)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-bromoaniline?
The InChIKey is CCWRNTLJYAPEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2S/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-bromoaniline?
3-(1,3-benzothiazol-2-yl)-4-bromoaniline has a molecular weight of 305.20 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-bromoaniline is sourced from PubChem (CID 113281149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).