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

C14H17N3O3S — CID 80732133

IUPAC3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
SMILESCCOc1cc(NCCc2nc(C)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-3-20-13-7-11(6-12(8-13)17(18)19)15-5-4-14-16-10(2)9-21-14/h6-9,15H,3-5H2,1-2H3
InChIKeyVDWBFQKTIYLZJG-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.41
Rot. Bonds7

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

3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline (PubChem CID 80732133) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
PubChem CID80732133
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
SMILESCCOc1cc(NCCc2nc(C)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-3-20-13-7-11(6-12(8-13)17(18)19)15-5-4-14-16-10(2)9-21-14/h6-9,15H,3-5H2,1-2H3
InChIKeyVDWBFQKTIYLZJG-UHFFFAOYSA-N
XLogP3.41
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.41
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'}

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Related Compounds

3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
CID 80725077
3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784461
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80827672
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline
CID 106048903
1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80828286
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 80724722
3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 63669990
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 80732082

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline?
The IUPAC name of 3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline (CID 80732133) is 3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline is CCOc1cc(NCCc2nc(C)cs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline?
The InChIKey is VDWBFQKTIYLZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-20-13-7-11(6-12(8-13)17(18)19)15-5-4-14-16-10(2)9-21-14/h6-9,15H,3-5H2,1-2H3.
What are the key properties of 3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline?
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline has a molecular weight of 307.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline is sourced from PubChem (CID 80732133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).