2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine

C15H13ClN4O2S — CID 59590450

IUPAC2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine
SMILESO=[N+]([O-])/C(=C/c1cccs1)C1=NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H13ClN4O2S/c16-14-4-3-11(9-18-14)10-19-6-5-17-15(19)13(20(21)22)8-12-2-1-7-23-12/h1-4,7-9H,5-6,10H2/b13-8+
InChIKeyOZTKVAVQFFEFLP-MDWZMJQESA-N
MW348.82 g/mol
LogP3.33
Rot. Bonds5

About 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine

2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine (PubChem CID 59590450) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine
PubChem CID59590450
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine
SMILESO=[N+]([O-])/C(=C/c1cccs1)C1=NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H13ClN4O2S/c16-14-4-3-11(9-18-14)10-19-6-5-17-15(19)13(20(21)22)8-12-2-1-7-23-12/h1-4,7-9H,5-6,10H2/b13-8+
InChIKeyOZTKVAVQFFEFLP-MDWZMJQESA-N
XLogP3.33
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine?
The IUPAC name of 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine (CID 59590450) is 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine is O=[N+]([O-])/C(=C/c1cccs1)C1=NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine?
The InChIKey is OZTKVAVQFFEFLP-MDWZMJQESA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c16-14-4-3-11(9-18-14)10-19-6-5-17-15(19)13(20(21)22)8-12-2-1-7-23-12/h1-4,7-9H,5-6,10H2/b13-8+.
What are the key properties of 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine?
2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine has a molecular weight of 348.82 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 59590450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).