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

C13H15N3O3S — CID 43717813

IUPAC2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(C)c1csc(C)n1
InChIInChI=1S/C13H15N3O3S/c1-8(12-7-20-9(2)15-12)14-11-6-10(16(17)18)4-5-13(11)19-3/h4-8,14H,1-3H3
InChIKeyRUIRTEOIWAYSHS-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.54
Rot. Bonds5

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

2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline (PubChem CID 43717813) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline
PubChem CID43717813
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(C)c1csc(C)n1
InChIInChI=1S/C13H15N3O3S/c1-8(12-7-20-9(2)15-12)14-11-6-10(16(17)18)4-5-13(11)19-3/h4-8,14H,1-3H3
InChIKeyRUIRTEOIWAYSHS-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
CID 43717785
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 43717786
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779
2-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
N-hexan-2-yl-2-methoxy-5-nitroaniline
CID 43785353
2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 66094316
N-heptan-2-yl-2-methoxy-5-nitroaniline
CID 43717718
3,4-dimethoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108760036

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline?
The IUPAC name of 2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline (CID 43717813) is 2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline.
What is the SMILES notation for 2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline?
The canonical SMILES for 2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NC(C)c1csc(C)n1.
What is the InChIKey of 2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline?
The InChIKey is RUIRTEOIWAYSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8(12-7-20-9(2)15-12)14-11-6-10(16(17)18)4-5-13(11)19-3/h4-8,14H,1-3H3.
What are the key properties of 2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline?
2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-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 2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline is sourced from PubChem (CID 43717813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).