4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline

C14H17N3O3S — CID 60782089

IUPAC4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
SMILESCCOc1ccc(NC(C)c2scnc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-4-20-11-5-6-12(13(7-11)17(18)19)16-10(3)14-9(2)15-8-21-14/h5-8,10,16H,4H2,1-3H3
InChIKeyQDFOTQWXOCJRQM-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.93
Rot. Bonds6

About 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline

4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline (PubChem CID 60782089) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
PubChem CID60782089
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
SMILESCCOc1ccc(NC(C)c2scnc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-4-20-11-5-6-12(13(7-11)17(18)19)16-10(3)14-9(2)15-8-21-14/h5-8,10,16H,4H2,1-3H3
InChIKeyQDFOTQWXOCJRQM-UHFFFAOYSA-N
XLogP3.93
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
CID 43791229
4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline
CID 43785547
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040
1-(4-ethoxyphenyl)-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 43788971
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 43785848
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
2,4-dimethyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43755779
4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 115681229
N-(4-ethoxy-2-nitrophenyl)-2-[3-(3-methylbutoxy)phenoxy]acetamide
CID 3406860

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline (CID 60782089) is 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline is CCOc1ccc(NC(C)c2scnc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline?
The InChIKey is QDFOTQWXOCJRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-4-20-11-5-6-12(13(7-11)17(18)19)16-10(3)14-9(2)15-8-21-14/h5-8,10,16H,4H2,1-3H3.
What are the key properties of 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline?
4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline has a molecular weight of 307.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 60782089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).