4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline

C16H13BrN2S — CID 107915325

IUPAC4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(N)cc3)cs2)c(Br)c1
InChIInChI=1S/C16H13BrN2S/c1-10-2-7-13(14(17)8-10)16-19-15(9-20-16)11-3-5-12(18)6-4-11/h2-9H,18H2,1H3
InChIKeyRTOARLLGHXBXMY-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.13
Rot. Bonds2

About 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline

4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline (PubChem CID 107915325) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline
PubChem CID107915325
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(N)cc3)cs2)c(Br)c1
InChIInChI=1S/C16H13BrN2S/c1-10-2-7-13(14(17)8-10)16-19-15(9-20-16)11-3-5-12(18)6-4-11/h2-9H,18H2,1H3
InChIKeyRTOARLLGHXBXMY-UHFFFAOYSA-N
XLogP5.13
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline 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

4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 103083651
2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 39164069
[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]methanol
CID 107916027
4-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]aniline
CID 107935455
2-methyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 82164375
2-(2-bromophenyl)-4-(3,4-dimethylphenyl)-1,3-thiazole
CID 79832425
2-(2,6-dichloro-4-pyridinyl)-4-(4-methylphenyl)-1,3-thiazole
CID 2798615
4-[4-(4-propylphenyl)-1,3-thiazol-2-yl]aniline
CID 43667849
2-(3-bromo-4-methylphenyl)-4-(4-bromophenyl)-1,3-thiazole
CID 107916033
4-methyl-2-(4-phenyl-1,3-thiazol-2-yl)phenol
CID 142708641
4-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 1075886
4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
CID 84645770

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline?
The IUPAC name of 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline (CID 107915325) is 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline is Cc1ccc(-c2nc(-c3ccc(N)cc3)cs2)c(Br)c1.
What is the InChIKey of 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline?
The InChIKey is RTOARLLGHXBXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c1-10-2-7-13(14(17)8-10)16-19-15(9-20-16)11-3-5-12(18)6-4-11/h2-9H,18H2,1H3.
What are the key properties of 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline?
4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline has a molecular weight of 345.27 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 107915325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).