5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine

C13H10BrN3S — CID 107811559

IUPAC5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc3cc(Br)ccc3s2)c1
InChIInChI=1S/C13H10BrN3S/c14-8-1-2-12-11(5-8)17-13(18-12)7-3-9(15)6-10(16)4-7/h1-6H,15-16H2
InChIKeyXAMLUNWJFLTSOU-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.89
Rot. Bonds1

About 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine

5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine (PubChem CID 107811559) has the molecular formula C13H10BrN3S and a molecular weight of 320.22 g/mol. Its IUPAC name is 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
PubChem CID107811559
Molecular FormulaC13H10BrN3S
Molecular Weight320.22 g/mol
Exact Mass318.98
IUPAC Name5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc3cc(Br)ccc3s2)c1
InChIInChI=1S/C13H10BrN3S/c14-8-1-2-12-11(5-8)17-13(18-12)7-3-9(15)6-10(16)4-7/h1-6H,15-16H2
InChIKeyXAMLUNWJFLTSOU-UHFFFAOYSA-N
XLogP3.89
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol
CID 60837711
4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline
CID 61398960
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
5-(5-bromo-1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 112730271
3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 61235672
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 107813631
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline
CID 63110987
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine
CID 65261664
2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline
CID 82830212

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine (CID 107811559) is 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine is Nc1cc(N)cc(-c2nc3cc(Br)ccc3s2)c1.
What is the InChIKey of 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine?
The InChIKey is XAMLUNWJFLTSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c14-8-1-2-12-11(5-8)17-13(18-12)7-3-9(15)6-10(16)4-7/h1-6H,15-16H2.
What are the key properties of 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine?
5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine has a molecular weight of 320.22 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 107811559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).