N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide

C17H16BrN3O2S — CID 86771756

IUPACN-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)N/N=C\c1cc(Br)cs1
InChIInChI=1S/C17H16BrN3O2S/c1-11(2)15(20-16(22)12-6-4-3-5-7-12)17(23)21-19-9-14-8-13(18)10-24-14/h3-10H,1-2H3,(H,20,22)(H,21,23)/b19-9-
InChIKeyXIPQIQLMYTXCGM-OCKHKDLRSA-N
MW406.31 g/mol
LogP3.68
Rot. Bonds5

About N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide

N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide (PubChem CID 86771756) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide
PubChem CID86771756
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC NameN-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)N/N=C\c1cc(Br)cs1
InChIInChI=1S/C17H16BrN3O2S/c1-11(2)15(20-16(22)12-6-4-3-5-7-12)17(23)21-19-9-14-8-13(18)10-24-14/h3-10H,1-2H3,(H,20,22)(H,21,23)/b19-9-
InChIKeyXIPQIQLMYTXCGM-OCKHKDLRSA-N
XLogP3.68
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.68
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'}

Analyze N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]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

1-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507406
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-phenylacetamide
CID 6088161
N-[1-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide
CID 92847405
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 41271343
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215276
[(4-bromothiophen-2-yl)methylideneamino]urea
CID 759069
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3,4-dimethoxybenzamide
CID 9232259
2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid
CID 45327660
N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 56688798
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-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093114
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide?
The IUPAC name of N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide (CID 86771756) is N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide?
The canonical SMILES for N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide is CC(C)=C(NC(=O)c1ccccc1)C(=O)N/N=C\c1cc(Br)cs1.
What is the InChIKey of N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide?
The InChIKey is XIPQIQLMYTXCGM-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-11(2)15(20-16(22)12-6-4-3-5-7-12)17(23)21-19-9-14-8-13(18)10-24-14/h3-10H,1-2H3,(H,20,22)(H,21,23)/b19-9-.
What are the key properties of N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide?
N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide has a molecular weight of 406.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobut-2-en-2-yl]benzamide is sourced from PubChem (CID 86771756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).