N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline

C15H13BrN2S — CID 82757804

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NCc2nc3ccccc3s2)c1
InChIInChI=1S/C15H13BrN2S/c1-10-6-7-11(16)13(8-10)17-9-15-18-12-4-2-3-5-14(12)19-15/h2-8,17H,9H2,1H3
InChIKeyONMIKHWPEYCRMP-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.98
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline

N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline (PubChem CID 82757804) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
PubChem CID82757804
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NCc2nc3ccccc3s2)c1
InChIInChI=1S/C15H13BrN2S/c1-10-6-7-11(16)13(8-10)17-9-15-18-12-4-2-3-5-14(12)19-15/h2-8,17H,9H2,1H3
InChIKeyONMIKHWPEYCRMP-UHFFFAOYSA-N
XLogP4.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
[2-(1,3-benzothiazol-2-yl)-1-(2-bromo-5-methylphenyl)ethyl]hydrazine
CID 105325149
1-N-(1,3-benzothiazol-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759597
2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile
CID 82708015
2-bromo-5-methyl-N-[(4-methylphenyl)methyl]aniline
CID 82760988
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
[2-(1,3-benzothiazol-2-yl)-1-(2-bromo-4-methylphenyl)ethyl]hydrazine
CID 105325075
N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine
CID 114253553
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline (CID 82757804) is N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline is Cc1ccc(Br)c(NCc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline?
The InChIKey is ONMIKHWPEYCRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-10-6-7-11(16)13(8-10)17-9-15-18-12-4-2-3-5-14(12)19-15/h2-8,17H,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline?
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline has a molecular weight of 333.25 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline is sourced from PubChem (CID 82757804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).