N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline

C16H15BrN2S — CID 107573635

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
SMILESCc1cc(NCc2nc3ccccc3s2)cc(C)c1Br
InChIInChI=1S/C16H15BrN2S/c1-10-7-12(8-11(2)16(10)17)18-9-15-19-13-5-3-4-6-14(13)20-15/h3-8,18H,9H2,1-2H3
InChIKeyNTWOMCWXSLDWEK-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.29
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline

N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline (PubChem CID 107573635) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
PubChem CID107573635
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
SMILESCc1cc(NCc2nc3ccccc3s2)cc(C)c1Br
InChIInChI=1S/C16H15BrN2S/c1-10-7-12(8-11(2)16(10)17)18-9-15-19-13-5-3-4-6-14(13)20-15/h3-8,18H,9H2,1-2H3
InChIKeyNTWOMCWXSLDWEK-UHFFFAOYSA-N
XLogP5.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
CID 82757804
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
CID 55748105
N-(1,3-benzothiazol-2-ylmethyl)-1,2-benzothiazol-5-amine
CID 164619471
N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine
CID 114253553
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114839332
N-(1,3-benzothiazol-2-ylmethyl)-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65243812
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
1-N-(1,3-benzothiazol-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759597

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline (CID 107573635) is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline is Cc1cc(NCc2nc3ccccc3s2)cc(C)c1Br.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline?
The InChIKey is NTWOMCWXSLDWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c1-10-7-12(8-11(2)16(10)17)18-9-15-19-13-5-3-4-6-14(13)20-15/h3-8,18H,9H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline?
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline has a molecular weight of 347.28 g/mol, XLogP of 5.29, 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)-4-bromo-3,5-dimethylaniline is sourced from PubChem (CID 107573635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).