N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide

C15H13Br2N3O2S — CID 4272831

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
SMILESCC(Sc1ccccn1)C(=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H13Br2N3O2S/c1-9(23-13-4-2-3-5-18-13)15(22)20-19-8-10-6-11(16)14(21)12(17)7-10/h2-9,21H,1H3,(H,20,22)
InChIKeyHWHLCOYTSLJLLG-UHFFFAOYSA-N
MW459.16 g/mol
LogP3.94
Rot. Bonds5

About N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide (PubChem CID 4272831) has the molecular formula C15H13Br2N3O2S and a molecular weight of 459.16 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
PubChem CID4272831
Molecular FormulaC15H13Br2N3O2S
Molecular Weight459.16 g/mol
Exact Mass456.91
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
SMILESCC(Sc1ccccn1)C(=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H13Br2N3O2S/c1-9(23-13-4-2-3-5-18-13)15(22)20-19-8-10-6-11(16)14(21)12(17)7-10/h2-9,21H,1H3,(H,20,22)
InChIKeyHWHLCOYTSLJLLG-UHFFFAOYSA-N
XLogP3.94
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.16
LogP ≤ 53.94
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-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135558905
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 135607209
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 46497943
(2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 40507810
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 4102205
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 4264339
2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3998586
N-(cyclohexylideneamino)-2-pyridin-2-ylsulfanylpropanamide
CID 3954885
4-[[(2R)-2-pyridin-2-ylsulfanylpropanoyl]amino]benzamide
CID 8813442
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
(2S)-N-(2,5-dimethylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 26806694
N-(3-amino-4-fluorophenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 43187475

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide (CID 4272831) is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide is CC(Sc1ccccn1)C(=O)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The InChIKey is HWHLCOYTSLJLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2N3O2S/c1-9(23-13-4-2-3-5-18-13)15(22)20-19-8-10-6-11(16)14(21)12(17)7-10/h2-9,21H,1H3,(H,20,22).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide has a molecular weight of 459.16 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide is sourced from PubChem (CID 4272831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).