5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine

C13H6BrCl3N2S — CID 63546956

IUPAC5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
SMILESClc1cc(Cl)c(Nc2nc3cc(Br)ccc3s2)cc1Cl
InChIInChI=1S/C13H6BrCl3N2S/c14-6-1-2-12-11(3-6)19-13(20-12)18-10-5-8(16)7(15)4-9(10)17/h1-5H,(H,18,19)
InChIKeyXWIICFISEUSVOG-UHFFFAOYSA-N
MW408.54 g/mol
LogP6.76
Rot. Bonds2

About 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine

5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine (PubChem CID 63546956) has the molecular formula C13H6BrCl3N2S and a molecular weight of 408.54 g/mol. Its IUPAC name is 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
PubChem CID63546956
Molecular FormulaC13H6BrCl3N2S
Molecular Weight408.54 g/mol
Exact Mass405.85
IUPAC Name5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
SMILESClc1cc(Cl)c(Nc2nc3cc(Br)ccc3s2)cc1Cl
InChIInChI=1S/C13H6BrCl3N2S/c14-6-1-2-12-11(3-6)19-13(20-12)18-10-5-8(16)7(15)4-9(10)17/h1-5H,(H,18,19)
InChIKeyXWIICFISEUSVOG-UHFFFAOYSA-N
XLogP6.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(4-bromo-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 43306662
5-bromo-N-(2,4-dimethylphenyl)-1,3-benzothiazol-2-amine
CID 43306818
5-chloro-N-(2,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 43306502
6-methyl-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 78908955
5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine
CID 103586612
5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine
CID 43304451
N-(5-bromo-2-chlorophenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79143566
5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine
CID 43306627
5-bromo-N-(4-methoxy-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 63546804
N-(4-bromo-2-chlorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518416
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
6-bromo-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79533991

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine (CID 63546956) is 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine is Clc1cc(Cl)c(Nc2nc3cc(Br)ccc3s2)cc1Cl.
What is the InChIKey of 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine?
The InChIKey is XWIICFISEUSVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl3N2S/c14-6-1-2-12-11(3-6)19-13(20-12)18-10-5-8(16)7(15)4-9(10)17/h1-5H,(H,18,19).
What are the key properties of 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine has a molecular weight of 408.54 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 63546956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).