3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

C12H12BrClN2OS — CID 54868807

IUPAC3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cnc(C)s1
InChIInChI=1S/C12H12BrClN2OS/c1-7-15-5-9(18-7)6-16-11-4-8(14)3-10(13)12(11)17-2/h3-5,16H,6H2,1-2H3
InChIKeyKGAGKJUGFJYXHI-UHFFFAOYSA-N
MW347.67 g/mol
LogP4.49
Rot. Bonds4

About 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 54868807) has the molecular formula C12H12BrClN2OS and a molecular weight of 347.67 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID54868807
Molecular FormulaC12H12BrClN2OS
Molecular Weight347.67 g/mol
Exact Mass345.95
IUPAC Name3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cnc(C)s1
InChIInChI=1S/C12H12BrClN2OS/c1-7-15-5-9(18-7)6-16-11-4-8(14)3-10(13)12(11)17-2/h3-5,16H,6H2,1-2H3
InChIKeyKGAGKJUGFJYXHI-UHFFFAOYSA-N
XLogP4.49
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 54868807) is 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is COc1c(Br)cc(Cl)cc1NCc1cnc(C)s1.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is KGAGKJUGFJYXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2OS/c1-7-15-5-9(18-7)6-16-11-4-8(14)3-10(13)12(11)17-2/h3-5,16H,6H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 347.67 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 54868807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).