N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C23H18N4O4S — CID 4031329

IUPACN-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NN=CC=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O4S/c28-22(18-7-2-1-3-8-18)25-21(16-20-9-5-15-32-20)23(29)26-24-14-4-6-17-10-12-19(13-11-17)27(30)31/h1-16H,(H,25,28)(H,26,29)
InChIKeyXQENQBCCFVSAMG-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.24
Rot. Bonds8

About N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 4031329) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID4031329
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC NameN-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NN=CC=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O4S/c28-22(18-7-2-1-3-8-18)25-21(16-20-9-5-15-32-20)23(29)26-24-14-4-6-17-10-12-19(13-11-17)27(30)31/h1-16H,(H,25,28)(H,26,29)
InChIKeyXQENQBCCFVSAMG-UHFFFAOYSA-N
XLogP4.24
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3988666
2-chloro-N-[(Z)-3-oxo-3-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 9499544
N-[3-(2-benzylidenehydrazinyl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816806
[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
CID 129439336
N-[3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2881971
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
N-[3-oxo-3-[2-(6-phenylhexa-3,5-dien-2-ylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 5212300
N-[1-oxo-5-phenyl-1-[2-(thiophen-2-ylmethylidene)hydrazinyl]penta-2,4-dien-2-yl]benzamide
CID 2861022
N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189437
N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 136691641
N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 56688798

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 4031329) is N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(NN=CC=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is XQENQBCCFVSAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-22(18-7-2-1-3-8-18)25-21(16-20-9-5-15-32-20)23(29)26-24-14-4-6-17-10-12-19(13-11-17)27(30)31/h1-16H,(H,25,28)(H,26,29).
What are the key properties of N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 446.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4031329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).