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

C13H15N3O3S — CID 115681229

IUPAC4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
SMILESCOc1ccc(NC(C)c2ncc(C)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3S/c1-8-7-14-13(20-8)9(2)15-11-5-4-10(19-3)6-12(11)16(17)18/h4-7,9,15H,1-3H3
InChIKeyAFAWNYNVKSURPQ-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.54
Rot. Bonds5

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

4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline (PubChem CID 115681229) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
PubChem CID115681229
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
SMILESCOc1ccc(NC(C)c2ncc(C)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3S/c1-8-7-14-13(20-8)9(2)15-11-5-4-10(19-3)6-12(11)16(17)18/h4-7,9,15H,1-3H3
InChIKeyAFAWNYNVKSURPQ-UHFFFAOYSA-N
XLogP3.54
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.54
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-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
CID 103946648
5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 116737291
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133337287
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
5-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-nitropyridin-2-amine
CID 113387431
3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 112697249
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680188
1-(4-methoxyphenyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 115726969
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine
CID 112697264

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline (CID 115681229) is 4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline is COc1ccc(NC(C)c2ncc(C)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The InChIKey is AFAWNYNVKSURPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8-7-14-13(20-8)9(2)15-11-5-4-10(19-3)6-12(11)16(17)18/h4-7,9,15H,1-3H3.
What are the key properties of 4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline has a molecular weight of 293.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 115681229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).