4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline

C12H12BrClN2S — CID 104921699

IUPAC4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCc1ncc(Cl)s1
InChIInChI=1S/C12H12BrClN2S/c1-7-3-9(13)4-8(2)12(7)16-6-11-15-5-10(14)17-11/h3-5,16H,6H2,1-2H3
InChIKeyZNBSHILWRLOGGL-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.79
Rot. Bonds3

About 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline

4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline (PubChem CID 104921699) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline
PubChem CID104921699
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCc1ncc(Cl)s1
InChIInChI=1S/C12H12BrClN2S/c1-7-3-9(13)4-8(2)12(7)16-6-11-15-5-10(14)17-11/h3-5,16H,6H2,1-2H3
InChIKeyZNBSHILWRLOGGL-UHFFFAOYSA-N
XLogP4.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline?
The IUPAC name of 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline (CID 104921699) is 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline.
What is the SMILES notation for 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline?
The canonical SMILES for 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline is Cc1cc(Br)cc(C)c1NCc1ncc(Cl)s1.
What is the InChIKey of 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline?
The InChIKey is ZNBSHILWRLOGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-7-3-9(13)4-8(2)12(7)16-6-11-15-5-10(14)17-11/h3-5,16H,6H2,1-2H3.
What are the key properties of 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline?
4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline has a molecular weight of 331.67 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,6-dimethylaniline is sourced from PubChem (CID 104921699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).