N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C21H16BrN3O2S — CID 56688798

IUPACN-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cccc(Br)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16BrN3O2S/c22-17-9-4-6-15(12-17)14-23-25-21(27)19(13-18-10-5-11-28-18)24-20(26)16-7-2-1-3-8-16/h1-14H,(H,24,26)(H,25,27)/b19-13+,23-14+
InChIKeyLJBQPLKTBZSGOH-KAVVDJPUSA-N
MW454.35 g/mol
LogP4.43
Rot. Bonds6

About N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 56688798) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID56688798
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC NameN-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cccc(Br)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16BrN3O2S/c22-17-9-4-6-15(12-17)14-23-25-21(27)19(13-18-10-5-11-28-18)24-20(26)16-7-2-1-3-8-16/h1-14H,(H,24,26)(H,25,27)/b19-13+,23-14+
InChIKeyLJBQPLKTBZSGOH-KAVVDJPUSA-N
XLogP4.43
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-benzylidenehydrazinyl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816806
N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135547271
N-[(E)-3-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 46502298
N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 136720673
N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093114
N-[3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2881971
N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 136691641
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
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 4270076
N-[3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816807
N-[(E)-3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 124865303
N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3528556

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 56688798) is N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(N/N=C/c1cccc(Br)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is LJBQPLKTBZSGOH-KAVVDJPUSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c22-17-9-4-6-15(12-17)14-23-25-21(27)19(13-18-10-5-11-28-18)24-20(26)16-7-2-1-3-8-16/h1-14H,(H,24,26)(H,25,27)/b19-13+,23-14+.
What are the key properties of N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 454.35 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 56688798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).