4-bromo-1,3-benzothiazol-5-amine

C7H5BrN2S — CID 22462223

IUPAC4-bromo-1,3-benzothiazol-5-amine
SMILESNc1ccc2scnc2c1Br
InChIInChI=1S/C7H5BrN2S/c8-6-4(9)1-2-5-7(6)10-3-11-5/h1-3H,9H2
InChIKeyFBUUMRBJJQXVRE-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.64
Rot. Bonds

About 4-bromo-1,3-benzothiazol-5-amine

4-bromo-1,3-benzothiazol-5-amine (PubChem CID 22462223) has the molecular formula C7H5BrN2S and a molecular weight of 229.10 g/mol. Its IUPAC name is 4-bromo-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-bromo-1,3-benzothiazol-5-amine
PubChem CID22462223
Molecular FormulaC7H5BrN2S
Molecular Weight229.10 g/mol
Exact Mass227.94
IUPAC Name4-bromo-1,3-benzothiazol-5-amine
SMILESNc1ccc2scnc2c1Br
InChIInChI=1S/C7H5BrN2S/c8-6-4(9)1-2-5-7(6)10-3-11-5/h1-3H,9H2
InChIKeyFBUUMRBJJQXVRE-UHFFFAOYSA-N
XLogP2.64
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.64
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

Benzothiazol-5-amine
CID 70749
6-Bromo-1,3-benzothiazole
CID 2795171
Benzo(d)thiazole-4,5-diamine
CID 43451390
5-Bromobenzothiazole
CID 3610155
4-Bromobenzo[d]thiazole
CID 3798911
7-Bromobenzothiazole
CID 11521350
6-Bromo-5-fluorobenzo[d]thiazole
CID 57910993
5-Isocyanato-1,3-benzothiazole
CID 83914756
6-Bromo-4-fluorobenzo[d]thiazole
CID 90134564
N-(1,3-benzothiazol-5-yl)-4-bromobenzenesulfonamide
CID 53552132
4-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-5-amine
CID 23001203
2-(4-Bromo-1,3-benzothiazol-5-yl)guanidine
CID 23001213

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-benzothiazol-5-amine?
The IUPAC name of 4-bromo-1,3-benzothiazol-5-amine (CID 22462223) is 4-bromo-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-bromo-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-bromo-1,3-benzothiazol-5-amine is Nc1ccc2scnc2c1Br.
What is the InChIKey of 4-bromo-1,3-benzothiazol-5-amine?
The InChIKey is FBUUMRBJJQXVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S/c8-6-4(9)1-2-5-7(6)10-3-11-5/h1-3H,9H2.
What are the key properties of 4-bromo-1,3-benzothiazol-5-amine?
4-bromo-1,3-benzothiazol-5-amine has a molecular weight of 229.10 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-benzothiazol-5-amine is sourced from PubChem (CID 22462223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).