4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide

C21H18FN3O2S — CID 171391915

IUPAC4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C21H18FN3O2S/c1-14(24-25-21(27)16-4-8-17(22)9-5-16)15-6-10-18(11-7-15)23-20(26)13-19-3-2-12-28-19/h2-12H,13H2,1H3,(H,23,26)(H,25,27)/b24-14+
InChIKeyNXLRKVVIWYJNMG-ZVHZXABRSA-N
MW395.46 g/mol
LogP4.22
Rot. Bonds6

About 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide

4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide (PubChem CID 171391915) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
PubChem CID171391915
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C21H18FN3O2S/c1-14(24-25-21(27)16-4-8-17(22)9-5-16)15-6-10-18(11-7-15)23-20(26)13-19-3-2-12-28-19/h2-12H,13H2,1H3,(H,23,26)(H,25,27)/b24-14+
InChIKeyNXLRKVVIWYJNMG-ZVHZXABRSA-N
XLogP4.22
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide (CID 171391915) is 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)Cc2cccs2)cc1.
What is the InChIKey of 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
The InChIKey is NXLRKVVIWYJNMG-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-14(24-25-21(27)16-4-8-17(22)9-5-16)15-6-10-18(11-7-15)23-20(26)13-19-3-2-12-28-19/h2-12H,13H2,1H3,(H,23,26)(H,25,27)/b24-14+.
What are the key properties of 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide has a molecular weight of 395.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 171391915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).