3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

C10H8BrN3O2S — CID 82864131

IUPAC3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cscn2)cc1Br
InChIInChI=1S/C10H8BrN3O2S/c11-9-3-7(1-2-10(9)14(15)16)12-4-8-5-17-6-13-8/h1-3,5-6,12H,4H2
InChIKeyGJXCWWWSYHEGJE-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.43
Rot. Bonds4

About 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 82864131) has the molecular formula C10H8BrN3O2S and a molecular weight of 314.16 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID82864131
Molecular FormulaC10H8BrN3O2S
Molecular Weight314.16 g/mol
Exact Mass312.95
IUPAC Name3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cscn2)cc1Br
InChIInChI=1S/C10H8BrN3O2S/c11-9-3-7(1-2-10(9)14(15)16)12-4-8-5-17-6-13-8/h1-3,5-6,12H,4H2
InChIKeyGJXCWWWSYHEGJE-UHFFFAOYSA-N
XLogP3.43
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.43
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 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)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

3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 82865244
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
5-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55261426
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808
3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 82863669
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 114089254
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724
3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 82864862
3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830447

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (CID 82864131) is 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2cscn2)cc1Br.
What is the InChIKey of 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is GJXCWWWSYHEGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2S/c11-9-3-7(1-2-10(9)14(15)16)12-4-8-5-17-6-13-8/h1-3,5-6,12H,4H2.
What are the key properties of 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 314.16 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 82864131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).