2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline

C16H13BrN2S — CID 39164069

IUPAC2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(Br)c(N)c3)cs2)cc1
InChIInChI=1S/C16H13BrN2S/c1-10-2-4-11(5-3-10)16-19-15(9-20-16)12-6-7-13(17)14(18)8-12/h2-9H,18H2,1H3
InChIKeyGSTNFDMCQIHMLN-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.13
Rot. Bonds2

About 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline

2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline (PubChem CID 39164069) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline
PubChem CID39164069
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(Br)c(N)c3)cs2)cc1
InChIInChI=1S/C16H13BrN2S/c1-10-2-4-11(5-3-10)16-19-15(9-20-16)12-6-7-13(17)14(18)8-12/h2-9H,18H2,1H3
InChIKeyGSTNFDMCQIHMLN-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'}

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Related Compounds

2-methyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 82164375
4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 107915325
4-(3-chlorophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 150697593
2-(2,6-dichloro-4-pyridinyl)-4-(4-methylphenyl)-1,3-thiazole
CID 2798615
2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 107813631
2-(3-bromo-4-methylphenyl)-4-(4-bromophenyl)-1,3-thiazole
CID 107916033
3-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]aniline
CID 107504187
[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 20983736
2-[2-amino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenoxy]ethanol
CID 82152286
5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-propoxyaniline
CID 82152285
4-(3-bromophenyl)-2-(4-bromophenyl)-1,3-thiazole
CID 78907524
4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19096613

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline (CID 39164069) is 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline is Cc1ccc(-c2nc(-c3ccc(Br)c(N)c3)cs2)cc1.
What is the InChIKey of 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline?
The InChIKey is GSTNFDMCQIHMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c1-10-2-4-11(5-3-10)16-19-15(9-20-16)12-6-7-13(17)14(18)8-12/h2-9H,18H2,1H3.
What are the key properties of 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline?
2-bromo-5-[2-(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 2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 39164069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).