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

C19H19N3O4S — CID 142292070

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline
SMILESCCOc1cc(CNc2cccc(-c3nccs3)c2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C19H19N3O4S/c1-3-26-17-11-13(7-8-16(17)25-2)12-21-15-6-4-5-14(18(15)22(23)24)19-20-9-10-27-19/h4-11,21H,3,12H2,1-2H3
InChIKeyWQINFEWZDYSCQT-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.74
Rot. Bonds8

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

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline (PubChem CID 142292070) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline
PubChem CID142292070
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline
SMILESCCOc1cc(CNc2cccc(-c3nccs3)c2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C19H19N3O4S/c1-3-26-17-11-13(7-8-16(17)25-2)12-21-15-6-4-5-14(18(15)22(23)24)19-20-9-10-27-19/h4-11,21H,3,12H2,1-2H3
InChIKeyWQINFEWZDYSCQT-UHFFFAOYSA-N
XLogP4.74
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)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

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane
CID 142292081
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 142292020
2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
CID 162038961
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 142291935
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline
CID 133468719

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline (CID 142292070) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline is CCOc1cc(CNc2cccc(-c3nccs3)c2[N+](=O)[O-])ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline?
The InChIKey is WQINFEWZDYSCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-26-17-11-13(7-8-16(17)25-2)12-21-15-6-4-5-14(18(15)22(23)24)19-20-9-10-27-19/h4-11,21H,3,12H2,1-2H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline has a molecular weight of 385.45 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 142292070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).