N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide

C14H12Br2N2O3S — CID 135684249

IUPACN-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2cccs2)c(Br)c(Br)c1O
InChIInChI=1S/C14H12Br2N2O3S/c1-21-10-5-8(12(15)13(16)14(10)20)7-17-18-11(19)6-9-3-2-4-22-9/h2-5,7,20H,6H2,1H3,(H,18,19)/b17-7+
InChIKeyXQMZARFIPNGMJT-REZTVBANSA-N
MW448.14 g/mol
LogP3.68
Rot. Bonds5

About N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide

N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide (PubChem CID 135684249) has the molecular formula C14H12Br2N2O3S and a molecular weight of 448.14 g/mol. Its IUPAC name is N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
PubChem CID135684249
Molecular FormulaC14H12Br2N2O3S
Molecular Weight448.14 g/mol
Exact Mass445.89
IUPAC NameN-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2cccs2)c(Br)c(Br)c1O
InChIInChI=1S/C14H12Br2N2O3S/c1-21-10-5-8(12(15)13(16)14(10)20)7-17-18-11(19)6-9-3-2-4-22-9/h2-5,7,20H,6H2,1H3,(H,18,19)/b17-7+
InChIKeyXQMZARFIPNGMJT-REZTVBANSA-N
XLogP3.68
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.14
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 951103
N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 92699107
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 135905133
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 135680361
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126204429
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5132547
N-[(4-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929721
N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 135905102
N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 879016
3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136865713
2-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135922466

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide (CID 135684249) is N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide is COc1cc(/C=N/NC(=O)Cc2cccs2)c(Br)c(Br)c1O.
What is the InChIKey of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide?
The InChIKey is XQMZARFIPNGMJT-REZTVBANSA-N. The full InChI is InChI=1S/C14H12Br2N2O3S/c1-21-10-5-8(12(15)13(16)14(10)20)7-17-18-11(19)6-9-3-2-4-22-9/h2-5,7,20H,6H2,1H3,(H,18,19)/b17-7+.
What are the key properties of N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide?
N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide has a molecular weight of 448.14 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 135684249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).