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

C13H15N3O3S — CID 63830447

IUPAC3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCCOc1cc(NCCc2cscn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-2-19-13-7-10(3-4-12(13)16(17)18)14-6-5-11-8-20-9-15-11/h3-4,7-9,14H,2,5-6H2,1H3
InChIKeyLGOOAGYVWPOHGM-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.10
Rot. Bonds7

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

3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 63830447) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
PubChem CID63830447
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCCOc1cc(NCCc2cscn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-2-19-13-7-10(3-4-12(13)16(17)18)14-6-5-11-8-20-9-15-11/h3-4,7-9,14H,2,5-6H2,1H3
InChIKeyLGOOAGYVWPOHGM-UHFFFAOYSA-N
XLogP3.10
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethoxy-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

2-ethoxy-4-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,4-diamine
CID 63829691
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline
CID 103844258
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830455
6-methyl-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 80711079
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline (CID 63830447) is 3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline is CCOc1cc(NCCc2cscn2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is LGOOAGYVWPOHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-19-13-7-10(3-4-12(13)16(17)18)14-6-5-11-8-20-9-15-11/h3-4,7-9,14H,2,5-6H2,1H3.
What are the key properties of 3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 293.35 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 63830447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).