4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

C11H10BrN3O2S — CID 55010017

IUPAC4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCN(Cc1cscn1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O2S/c1-14(5-9-6-18-7-13-9)10-3-2-8(12)4-11(10)15(16)17/h2-4,6-7H,5H2,1H3
InChIKeyCLZRSEAQTRWCPX-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.45
Rot. Bonds4

About 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 55010017) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID55010017
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCN(Cc1cscn1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O2S/c1-14(5-9-6-18-7-13-9)10-3-2-8(12)4-11(10)15(16)17/h2-4,6-7H,5H2,1H3
InChIKeyCLZRSEAQTRWCPX-UHFFFAOYSA-N
XLogP3.45
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.45
H-Bond Donors ≤ 50
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 4-bromo-N-methyl-2-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

(1R)-1-[4-[methyl(1,3-thiazol-4-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63372740
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 113335287
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 47406337
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63795766
4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 133368508
2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 62912215
N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (CID 55010017) is 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is CN(Cc1cscn1)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is CLZRSEAQTRWCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-14(5-9-6-18-7-13-9)10-3-2-8(12)4-11(10)15(16)17/h2-4,6-7H,5H2,1H3.
What are the key properties of 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 328.19 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 55010017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).