5-(1,3-benzothiazol-2-yl)-2-bromoaniline

C13H9BrN2S — CID 762786

IUPAC5-(1,3-benzothiazol-2-yl)-2-bromoaniline
SMILESNc1cc(-c2nc3ccccc3s2)ccc1Br
InChIInChI=1S/C13H9BrN2S/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKeyPUQXJWIRERSLRD-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.31
Rot. Bonds1

About 5-(1,3-benzothiazol-2-yl)-2-bromoaniline

5-(1,3-benzothiazol-2-yl)-2-bromoaniline (PubChem CID 762786) has the molecular formula C13H9BrN2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-bromoaniline.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-bromoaniline
PubChem CID762786
Molecular FormulaC13H9BrN2S
Molecular Weight305.20 g/mol
Exact Mass303.97
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-bromoaniline
SMILESNc1cc(-c2nc3ccccc3s2)ccc1Br
InChIInChI=1S/C13H9BrN2S/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKeyPUQXJWIRERSLRD-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

2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 107813631
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
3-(1,3-benzothiazol-2-yl)-4-bromoaniline
CID 113281149
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
CID 89196676
CID 89196676
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline
CID 71567260
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-bromoaniline?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-bromoaniline (CID 762786) is 5-(1,3-benzothiazol-2-yl)-2-bromoaniline.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-bromoaniline?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-bromoaniline is Nc1cc(-c2nc3ccccc3s2)ccc1Br.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-bromoaniline?
The InChIKey is PUQXJWIRERSLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2S/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-bromoaniline?
5-(1,3-benzothiazol-2-yl)-2-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 5-(1,3-benzothiazol-2-yl)-2-bromoaniline is sourced from PubChem (CID 762786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).