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

C21H18N4O4S — CID 171487053

IUPAC4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C21H18N4O4S/c1-14(23-24-21(27)16-6-10-18(11-7-16)25(28)29)15-4-8-17(9-5-15)22-20(26)13-19-3-2-12-30-19/h2-12H,13H2,1H3,(H,22,26)(H,24,27)/b23-14+
InChIKeyCOPYZSNGSBWTJV-OEAKJJBVSA-N
MW422.47 g/mol
LogP3.99
Rot. Bonds7

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

4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide (PubChem CID 171487053) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
PubChem CID171487053
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C21H18N4O4S/c1-14(23-24-21(27)16-6-10-18(11-7-16)25(28)29)15-4-8-17(9-5-15)22-20(26)13-19-3-2-12-30-19/h2-12H,13H2,1H3,(H,22,26)(H,24,27)/b23-14+
InChIKeyCOPYZSNGSBWTJV-OEAKJJBVSA-N
XLogP3.99
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
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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Related Compounds

4-benzamido-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3289474
N-[1-(4-nitrophenyl)ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 4246349
N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6047512
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
4-nitro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6974910
4-nitro-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 4194720
3-methyl-N-[4-[[1-(4-nitrophenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3328905
N-(4-nitrophenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6020436
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-[(E)-1-(4-phenylphenyl)ethylideneamino]-2-thiophen-2-ylacetamide
CID 7462993
2-[bis(thiophen-2-ylmethyl)amino]-N-(4-nitrophenyl)acetamide
CID 8800986

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
The IUPAC name of 4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide (CID 171487053) is 4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
The canonical SMILES for 4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)Cc2cccs2)cc1.
What is the InChIKey of 4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
The InChIKey is COPYZSNGSBWTJV-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-14(23-24-21(27)16-6-10-18(11-7-16)25(28)29)15-4-8-17(9-5-15)22-20(26)13-19-3-2-12-30-19/h2-12H,13H2,1H3,(H,22,26)(H,24,27)/b23-14+.
What are the key properties of 4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide has a molecular weight of 422.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 171487053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).