N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine

C11H12N4O2S — CID 71477652

IUPACN-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine
SMILESCc1ncc([N+](=O)[O-])n1CC/N=C/c1cccs1
InChIInChI=1S/C11H12N4O2S/c1-9-13-8-11(15(16)17)14(9)5-4-12-7-10-3-2-6-18-10/h2-3,6-8H,4-5H2,1H3/b12-7+
InChIKeyBFJSHKKEUYAKBW-KPKJPENVSA-N
MW264.31 g/mol
LogP2.28
Rot. Bonds5

About N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine

N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine (PubChem CID 71477652) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine.

Molecular Properties

Compound NameN-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine
PubChem CID71477652
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC NameN-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine
SMILESCc1ncc([N+](=O)[O-])n1CC/N=C/c1cccs1
InChIInChI=1S/C11H12N4O2S/c1-9-13-8-11(15(16)17)14(9)5-4-12-7-10-3-2-6-18-10/h2-3,6-8H,4-5H2,1H3/b12-7+
InChIKeyBFJSHKKEUYAKBW-KPKJPENVSA-N
XLogP2.28
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine?
The IUPAC name of N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine (CID 71477652) is N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine.
What is the SMILES notation for N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine?
The canonical SMILES for N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine is Cc1ncc([N+](=O)[O-])n1CC/N=C/c1cccs1.
What is the InChIKey of N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine?
The InChIKey is BFJSHKKEUYAKBW-KPKJPENVSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-9-13-8-11(15(16)17)14(9)5-4-12-7-10-3-2-6-18-10/h2-3,6-8H,4-5H2,1H3/b12-7+.
What are the key properties of N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine?
N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine has a molecular weight of 264.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 71477652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).