1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine

C13H15N3O3S — CID 4558716

IUPAC1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
SMILESCCOc1ccc(-c2csc(C(C)N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-3-19-12-5-4-9(6-11(12)16(17)18)10-7-20-13(15-10)8(2)14/h4-8H,3,14H2,1-2H3
InChIKeyZPQIWQUTZLQHJF-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine

1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine (PubChem CID 4558716) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
PubChem CID4558716
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
SMILESCCOc1ccc(-c2csc(C(C)N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-3-19-12-5-4-9(6-11(12)16(17)18)10-7-20-13(15-10)8(2)14/h4-8H,3,14H2,1-2H3
InChIKeyZPQIWQUTZLQHJF-UHFFFAOYSA-N
XLogP3.14
TPSA91.28 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 ≤ 53.14
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

1-[4-(3-tert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3892662
2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
CID 4036294
4-(4-ethoxy-3-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 84567435
1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558718
1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3661554
1-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 5162652
[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
CID 84761551
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 39752417
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
1-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3616998
[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358631
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110533967

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine (CID 4558716) is 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine is CCOc1ccc(-c2csc(C(C)N)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine?
The InChIKey is ZPQIWQUTZLQHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-19-12-5-4-9(6-11(12)16(17)18)10-7-20-13(15-10)8(2)14/h4-8H,3,14H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine?
1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine has a molecular weight of 293.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 4558716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).