2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

C15H14BrN3O4S — CID 5438506

IUPAC2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)N/N=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H14BrN3O4S/c1-9-5-11(16)6-10(2)15(9)23-8-13(20)18-17-7-12-3-4-14(24-12)19(21)22/h3-7H,8H2,1-2H3,(H,18,20)/b17-7-
InChIKeyUZLYCYSCFFLXSJ-IDUWFGFVSA-N
MW412.27 g/mol
LogP3.56
Rot. Bonds6

About 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 5438506) has the molecular formula C15H14BrN3O4S and a molecular weight of 412.27 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID5438506
Molecular FormulaC15H14BrN3O4S
Molecular Weight412.27 g/mol
Exact Mass410.99
IUPAC Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)N/N=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H14BrN3O4S/c1-9-5-11(16)6-10(2)15(9)23-8-13(20)18-17-7-12-3-4-14(24-12)19(21)22/h3-7H,8H2,1-2H3,(H,18,20)/b17-7-
InChIKeyUZLYCYSCFFLXSJ-IDUWFGFVSA-N
XLogP3.56
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6868155
2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 3369130
2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 16760968
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5457850
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1245876
2-naphthalen-1-yloxy-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5187762
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]ethylideneamino]acetamide
CID 2195651
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-[(2E)-2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]ethylidene]amino]acetamide
CID 6894955
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5441243
2-(2,6-dimethylphenoxy)-N-[(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 909240
2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
CID 5434198
2-(2,6-dimethyl-4-nitrophenoxy)-N-[(5-methylfuran-2-yl)methylideneamino]acetamide
CID 834047

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 5438506) is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is Cc1cc(Br)cc(C)c1OCC(=O)N/N=C\c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is UZLYCYSCFFLXSJ-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H14BrN3O4S/c1-9-5-11(16)6-10(2)15(9)23-8-13(20)18-17-7-12-3-4-14(24-12)19(21)22/h3-7H,8H2,1-2H3,(H,18,20)/b17-7-.
What are the key properties of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 412.27 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 5438506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).