N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide

C15H12BrN3O2S — CID 42996884

IUPACN-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N/N=C/c1cc(Br)cs1
InChIInChI=1S/C15H12BrN3O2S/c1-10(21-13-4-2-11(7-17)3-5-13)15(20)19-18-8-14-6-12(16)9-22-14/h2-6,8-10H,1H3,(H,19,20)/b18-8+
InChIKeyQBSGGISIZFPPEH-QGMBQPNBSA-N
MW378.25 g/mol
LogP3.30
Rot. Bonds5

About N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide

N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide (PubChem CID 42996884) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide.

Molecular Properties

Compound NameN-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide
PubChem CID42996884
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC NameN-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N/N=C/c1cc(Br)cs1
InChIInChI=1S/C15H12BrN3O2S/c1-10(21-13-4-2-11(7-17)3-5-13)15(20)19-18-8-14-6-12(16)9-22-14/h2-6,8-10H,1H3,(H,19,20)/b18-8+
InChIKeyQBSGGISIZFPPEH-QGMBQPNBSA-N
XLogP3.30
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-cyanophenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide
CID 18231327
2-(4-cyanophenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]propanamide
CID 6265900
(2R)-2-(4-cyanophenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]propanamide
CID 5433222
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215276
(2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide
CID 129421420
(2R)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 5454917
(2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 5454916
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268
2-(4-bromophenoxy)-N-(ethylideneamino)propanamide
CID 4633825
2-(4-cyanophenoxy)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
CID 3670228
2-(4-cyanophenoxy)-N-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]propanamide
CID 18206759
2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide
CID 42996878

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide?
The IUPAC name of N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide (CID 42996884) is N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide.
What is the SMILES notation for N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide?
The canonical SMILES for N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide is CC(Oc1ccc(C#N)cc1)C(=O)N/N=C/c1cc(Br)cs1.
What is the InChIKey of N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide?
The InChIKey is QBSGGISIZFPPEH-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c1-10(21-13-4-2-11(7-17)3-5-13)15(20)19-18-8-14-6-12(16)9-22-14/h2-6,8-10H,1H3,(H,19,20)/b18-8+.
What are the key properties of N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide?
N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide has a molecular weight of 378.25 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide is sourced from PubChem (CID 42996884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).