N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C22H18BrN3O3S — CID 3093114

IUPACN-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(Br)cc1C=NNC(=O)C(=Cc1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18BrN3O3S/c1-29-20-10-9-17(23)12-16(20)14-24-26-22(28)19(13-18-8-5-11-30-18)25-21(27)15-6-3-2-4-7-15/h2-14H,1H3,(H,25,27)(H,26,28)
InChIKeyWTGLECVHNQOUHE-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.44
Rot. Bonds7

About N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 3093114) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID3093114
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC NameN-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(Br)cc1C=NNC(=O)C(=Cc1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18BrN3O3S/c1-29-20-10-9-17(23)12-16(20)14-24-26-22(28)19(13-18-8-5-11-30-18)25-21(27)15-6-3-2-4-7-15/h2-14H,1H3,(H,25,27)(H,26,28)
InChIKeyWTGLECVHNQOUHE-UHFFFAOYSA-N
XLogP4.44
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(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
[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
CID 129439336
N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 56688798
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 4270076
N-[3-(2-benzylidenehydrazinyl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816806
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-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3528556
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-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135614691

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 3093114) is N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc(Br)cc1C=NNC(=O)C(=Cc1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is WTGLECVHNQOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c1-29-20-10-9-17(23)12-16(20)14-24-26-22(28)19(13-18-8-5-11-30-18)25-21(27)15-6-3-2-4-7-15/h2-14H,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 484.38 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3093114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).