3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C15H12N4O5S — CID 172934649

IUPAC3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(/C=C/c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c1)NO
InChIInChI=1S/C15H12N4O5S/c20-13(18-22)6-4-10-2-1-3-11(8-10)15(21)17-16-9-12-5-7-14(25-12)19(23)24/h1-9,22H,(H,17,21)(H,18,20)/b6-4+,16-9+
InChIKeyAZTLWOUQQUYJCU-VRXKGJCKSA-N
MW360.35 g/mol
LogP1.94
Rot. Bonds6

About 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 172934649) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID172934649
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(/C=C/c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c1)NO
InChIInChI=1S/C15H12N4O5S/c20-13(18-22)6-4-10-2-1-3-11(8-10)15(21)17-16-9-12-5-7-14(25-12)19(23)24/h1-9,22H,(H,17,21)(H,18,20)/b6-4+,16-9+
InChIKeyAZTLWOUQQUYJCU-VRXKGJCKSA-N
XLogP1.94
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
CID 88862150
3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 171136003
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
N-(cinnamylideneamino)-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123609140

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 172934649) is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is O=C(/C=C/c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c1)NO.
What is the InChIKey of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is AZTLWOUQQUYJCU-VRXKGJCKSA-N. The full InChI is InChI=1S/C15H12N4O5S/c20-13(18-22)6-4-10-2-1-3-11(8-10)15(21)17-16-9-12-5-7-14(25-12)19(23)24/h1-9,22H,(H,17,21)(H,18,20)/b6-4+,16-9+.
What are the key properties of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 360.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 172934649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).