N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide

C15H13BrN4O5S — CID 3521475

IUPACN-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide
SMILESCC(=NOCC(=O)NN=Cc1cc([N+](=O)[O-])cc(Br)c1O)c1cccs1
InChIInChI=1S/C15H13BrN4O5S/c1-9(13-3-2-4-26-13)19-25-8-14(21)18-17-7-10-5-11(20(23)24)6-12(16)15(10)22/h2-7,22H,8H2,1H3,(H,18,21)
InChIKeySMGBAHZEFCDISJ-UHFFFAOYSA-N
MW441.26 g/mol
LogP3.02
Rot. Bonds7

About N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide

N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide (PubChem CID 3521475) has the molecular formula C15H13BrN4O5S and a molecular weight of 441.26 g/mol. Its IUPAC name is N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide.

Molecular Properties

Compound NameN-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide
PubChem CID3521475
Molecular FormulaC15H13BrN4O5S
Molecular Weight441.26 g/mol
Exact Mass439.98
IUPAC NameN-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide
SMILESCC(=NOCC(=O)NN=Cc1cc([N+](=O)[O-])cc(Br)c1O)c1cccs1
InChIInChI=1S/C15H13BrN4O5S/c1-9(13-3-2-4-26-13)19-25-8-14(21)18-17-7-10-5-11(20(23)24)6-12(16)15(10)22/h2-7,22H,8H2,1H3,(H,18,21)
InChIKeySMGBAHZEFCDISJ-UHFFFAOYSA-N
XLogP3.02
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

N-[(4-methoxyphenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide
CID 4149089
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135643043
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 143033660
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 135613894
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135579191
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
N-(4-bromophenyl)-2-[(E)-1-thiophen-2-ylethylideneamino]oxyacetamide
CID 5452515
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137168358

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide?
The IUPAC name of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide (CID 3521475) is N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide.
What is the SMILES notation for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide?
The canonical SMILES for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide is CC(=NOCC(=O)NN=Cc1cc([N+](=O)[O-])cc(Br)c1O)c1cccs1.
What is the InChIKey of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide?
The InChIKey is SMGBAHZEFCDISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O5S/c1-9(13-3-2-4-26-13)19-25-8-14(21)18-17-7-10-5-11(20(23)24)6-12(16)15(10)22/h2-7,22H,8H2,1H3,(H,18,21).
What are the key properties of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide?
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide has a molecular weight of 441.26 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide is sourced from PubChem (CID 3521475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).