N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide

C13H9BrCl2N2OS — CID 6981965

IUPACN-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide
SMILESC/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Br)s1
InChIInChI=1S/C13H9BrCl2N2OS/c1-7(11-4-5-12(14)20-11)17-18-13(19)8-2-3-9(15)10(16)6-8/h2-6H,1H3,(H,18,19)/b17-7+
InChIKeyIDRBCLHATGFABF-REZTVBANSA-N
MW392.11 g/mol
LogP4.97
Rot. Bonds3

About N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide

N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide (PubChem CID 6981965) has the molecular formula C13H9BrCl2N2OS and a molecular weight of 392.11 g/mol. Its IUPAC name is N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide
PubChem CID6981965
Molecular FormulaC13H9BrCl2N2OS
Molecular Weight392.11 g/mol
Exact Mass389.90
IUPAC NameN-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide
SMILESC/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Br)s1
InChIInChI=1S/C13H9BrCl2N2OS/c1-7(11-4-5-12(14)20-11)17-18-13(19)8-2-3-9(15)10(16)6-8/h2-6H,1H3,(H,18,19)/b17-7+
InChIKeyIDRBCLHATGFABF-REZTVBANSA-N
XLogP4.97
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.11
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1E)-1-(5-bromothiophen-2-yl)ethylidene]-3-fluorobenzohydrazide
CID 5332655
N'-[1-(5-bromo-2-thienyl)ethylidene]-4-chlorobenzohydrazide
CID 5435884
4-chloro-N-[1-(2-thienyl)ethylideneamino]benzamide
CID 5829177
N'-[1-(5-bromo-2-thienyl)propylidene]-2-chlorobenzohydrazide
CID 9563883
4-(3,4-dichlorobenzyl)-6-(thiophen-2-yl)pyridazin-3(2H)-one
CID 2727457
5-bromo-N'-(3-chlorobenzoyl)thiophene-2-carbohydrazide
CID 4853087
N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-fluorobenzamide
CID 795224
N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-4-fluorobenzamide
CID 5794911
N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-4-fluorobenzamide
CID 6018515
N'-[(E)-(5-bromothiophen-2-yl)methylidene]-3-chlorobenzohydrazide
CID 5332413
3-chloro-N'-[(E)-1-(2-thienyl)ethylidene]benzohydrazide
CID 5720832
N'-[(E)-(3,4-dichlorophenyl)methylidene]thiophene-2-carbohydrazide
CID 6880531

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide?
The IUPAC name of N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide (CID 6981965) is N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide?
The canonical SMILES for N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide is C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Br)s1.
What is the InChIKey of N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide?
The InChIKey is IDRBCLHATGFABF-REZTVBANSA-N. The full InChI is InChI=1S/C13H9BrCl2N2OS/c1-7(11-4-5-12(14)20-11)17-18-13(19)8-2-3-9(15)10(16)6-8/h2-6H,1H3,(H,18,19)/b17-7+.
What are the key properties of N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide?
N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide has a molecular weight of 392.11 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-3,4-dichlorobenzamide is sourced from PubChem (CID 6981965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).