5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine

C14H12BrN3S — CID 82761384

IUPAC5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine
SMILESCc1ccc(Br)c(Nc2ccc3scnc3c2N)c1
InChIInChI=1S/C14H12BrN3S/c1-8-2-3-9(15)11(6-8)18-10-4-5-12-14(13(10)16)17-7-19-12/h2-7,18H,16H2,1H3
InChIKeyMCKNQKHYDLCCOS-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.69
Rot. Bonds2

About 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine

5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 82761384) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine
PubChem CID82761384
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine
SMILESCc1ccc(Br)c(Nc2ccc3scnc3c2N)c1
InChIInChI=1S/C14H12BrN3S/c1-8-2-3-9(15)11(6-8)18-10-4-5-12-14(13(10)16)17-7-19-12/h2-7,18H,16H2,1H3
InChIKeyMCKNQKHYDLCCOS-UHFFFAOYSA-N
XLogP4.69
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.69
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

5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine
CID 104725890
5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43383093
5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine
CID 79352825
5-N-(3-ethylphenyl)-1,3-benzothiazole-4,5-diamine
CID 43451362
5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43451381
2-N-(2-bromo-5-methylphenyl)benzene-1,2-diamine
CID 82761133
5-N-(2,2-dimethylcyclopentyl)-1,3-benzothiazole-4,5-diamine
CID 79861399
2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol
CID 65315305
5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine
CID 63983982
2-amino-3-(2-bromo-5-methylanilino)benzenesulfonamide
CID 115992915
5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine
CID 63406027
5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine
CID 82726233

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine (CID 82761384) is 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine is Cc1ccc(Br)c(Nc2ccc3scnc3c2N)c1.
What is the InChIKey of 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is MCKNQKHYDLCCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c1-8-2-3-9(15)11(6-8)18-10-4-5-12-14(13(10)16)17-7-19-12/h2-7,18H,16H2,1H3.
What are the key properties of 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine?
5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 334.24 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 82761384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).