2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline

C12H12BrN3O2S — CID 103269504

IUPAC2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1cc(NCCc2cscn2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O2S/c1-8-4-11(10(13)5-12(8)16(17)18)14-3-2-9-6-19-7-15-9/h4-7,14H,2-3H2,1H3
InChIKeyYEJUOYKNXNEWKC-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.78
Rot. Bonds5

About 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline

2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 103269504) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
PubChem CID103269504
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1cc(NCCc2cscn2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O2S/c1-8-4-11(10(13)5-12(8)16(17)18)14-3-2-9-6-19-7-15-9/h4-7,14H,2-3H2,1H3
InChIKeyYEJUOYKNXNEWKC-UHFFFAOYSA-N
XLogP3.78
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]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-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830455
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079
2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 103269615
6-methyl-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 80711079
4,5-dimethyl-2-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 114281261
2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
CID 114048091
3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830447
2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
CID 80846275
6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
CID 104815034
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
3-nitro-6-N-[2-(1,3-thiazol-4-yl)ethyl]pyridine-2,6-diamine
CID 79815784
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline (CID 103269504) is 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline is Cc1cc(NCCc2cscn2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is YEJUOYKNXNEWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-8-4-11(10(13)5-12(8)16(17)18)14-3-2-9-6-19-7-15-9/h4-7,14H,2-3H2,1H3.
What are the key properties of 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 342.22 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 103269504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).