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

C16H13BrN2S — CID 103083651

IUPAC4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline
SMILESCc1cc(Br)ccc1-c1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C16H13BrN2S/c1-10-8-12(17)4-7-14(10)16-19-15(9-20-16)11-2-5-13(18)6-3-11/h2-9H,18H2,1H3
InChIKeyIBNOMFGWJMKKIJ-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.13
Rot. Bonds2

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

4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline (PubChem CID 103083651) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline
PubChem CID103083651
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline
SMILESCc1cc(Br)ccc1-c1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C16H13BrN2S/c1-10-8-12(17)4-7-14(10)16-19-15(9-20-16)11-2-5-13(18)6-3-11/h2-9H,18H2,1H3
InChIKeyIBNOMFGWJMKKIJ-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-(4-bromo-2-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-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 107915325
2-(3-bromo-4-methylphenyl)-4-(4-bromophenyl)-1,3-thiazole
CID 107916033
4-(3-bromophenyl)-2-(2-methylphenyl)-1,3-thiazole
CID 78908720
4-[2-(2,3,4-trifluorophenyl)-1,3-thiazol-4-yl]aniline
CID 107935455
5-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 103083503
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 103083212
1-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]ethanol
CID 103083716
4-(4-bromophenyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 78907531
4-[4-(3-methylthiophen-2-yl)-1,3-thiazol-2-yl]aniline
CID 63993468
2-(5-bromo-2-methylphenyl)-1,3-thiazol-4-amine
CID 116864241
4-[4-(4-propylphenyl)-1,3-thiazol-2-yl]aniline
CID 43667849
2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 39164069

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline?
The IUPAC name of 4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline (CID 103083651) is 4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline is Cc1cc(Br)ccc1-c1nc(-c2ccc(N)cc2)cs1.
What is the InChIKey of 4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline?
The InChIKey is IBNOMFGWJMKKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c1-10-8-12(17)4-7-14(10)16-19-15(9-20-16)11-2-5-13(18)6-3-11/h2-9H,18H2,1H3.
What are the key properties of 4-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline?
4-[2-(4-bromo-2-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-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 103083651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).