2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine

C14H11BrN2S — CID 113461111

IUPAC2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine
SMILESCc1cc(Br)cc(-c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C14H11BrN2S/c1-8-4-9(6-10(15)5-8)14-17-12-3-2-11(16)7-13(12)18-14/h2-7H,16H2,1H3
InChIKeyRPVILTCVAGMFBW-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.62
Rot. Bonds1

About 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine

2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine (PubChem CID 113461111) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine
PubChem CID113461111
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine
SMILESCc1cc(Br)cc(-c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C14H11BrN2S/c1-8-4-9(6-10(15)5-8)14-17-12-3-2-11(16)7-13(12)18-14/h2-7H,16H2,1H3
InChIKeyRPVILTCVAGMFBW-UHFFFAOYSA-N
XLogP4.62
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.62
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

ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
CID 107954879
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 66201515
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
2-(1-methylpyrazol-4-yl)-1,3-benzothiazol-6-amine
CID 66201319
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
CID 84645770

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine (CID 113461111) is 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine is Cc1cc(Br)cc(-c2nc3ccc(N)cc3s2)c1.
What is the InChIKey of 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine?
The InChIKey is RPVILTCVAGMFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-8-4-9(6-10(15)5-8)14-17-12-3-2-11(16)7-13(12)18-14/h2-7H,16H2,1H3.
What are the key properties of 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine?
2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine has a molecular weight of 319.23 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 113461111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).