(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine

C12H11N3O2S — CID 122714097

IUPAC(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine
SMILESCCc1ccc(/C=N\c2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H11N3O2S/c1-2-9-3-5-10(6-4-9)7-13-12-14-8-11(18-12)15(16)17/h3-8H,2H2,1H3/b13-7-
InChIKeyMAWZTYYLIOJMOD-QPEQYQDCSA-N
MW261.31 g/mol
LogP3.36
Rot. Bonds4

About (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine

(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine (PubChem CID 122714097) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine
PubChem CID122714097
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine
SMILESCCc1ccc(/C=N\c2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H11N3O2S/c1-2-9-3-5-10(6-4-9)7-13-12-14-8-11(18-12)15(16)17/h3-8H,2H2,1H3/b13-7-
InChIKeyMAWZTYYLIOJMOD-QPEQYQDCSA-N
XLogP3.36
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(Z)-1-(2,6-dichlorophenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine
CID 122714101
N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline
CID 5182249
N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
CID 102222446
(2,4-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)diazene
CID 20606890
(Z)-1-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)methanimine
CID 5365306
N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine
CID 163203810
1-ethyl-4-[(E)-2-nitroethenyl]benzene
CID 50853072
N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71698413
N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
CID 163907954
N-(4-ethylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 23825355
1-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126205917
azane;1-ethyl-4-nitrobenzene
CID 19043225

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine?
The IUPAC name of (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine (CID 122714097) is (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine.
What is the SMILES notation for (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine?
The canonical SMILES for (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine is CCc1ccc(/C=N\c2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine?
The InChIKey is MAWZTYYLIOJMOD-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-2-9-3-5-10(6-4-9)7-13-12-14-8-11(18-12)15(16)17/h3-8H,2H2,1H3/b13-7-.
What are the key properties of (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine?
(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine has a molecular weight of 261.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine is sourced from PubChem (CID 122714097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).