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

C14H11Br2N3O2S — CID 135558905

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H11Br2N3O2S/c15-10-5-9(6-11(16)14(10)21)7-18-19-12(20)8-22-13-3-1-2-4-17-13/h1-7,21H,8H2,(H,19,20)/b18-7+
InChIKeyBCELYSHNXIMQDN-CNHKJKLMSA-N
MW445.14 g/mol
LogP3.55
Rot. Bonds5

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

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 135558905) has the molecular formula C14H11Br2N3O2S and a molecular weight of 445.14 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
PubChem CID135558905
Molecular FormulaC14H11Br2N3O2S
Molecular Weight445.14 g/mol
Exact Mass442.89
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H11Br2N3O2S/c15-10-5-9(6-11(16)14(10)21)7-18-19-12(20)8-22-13-3-1-2-4-17-13/h1-7,21H,8H2,(H,19,20)/b18-7+
InChIKeyBCELYSHNXIMQDN-CNHKJKLMSA-N
XLogP3.55
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.14
LogP ≤ 53.55
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-[(4-chlorophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 749023
N-[(Z)-pyridin-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5424100
2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5331422
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 4272831
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870596
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400523
2-pyridin-2-ylsulfanyl-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5400534
2-pyridin-2-ylsulfanyl-N-(thiophen-2-ylmethylideneamino)acetamide
CID 749028
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 136914799
N-[(2-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 790794

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (CID 135558905) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)N/N=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is BCELYSHNXIMQDN-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H11Br2N3O2S/c15-10-5-9(6-11(16)14(10)21)7-18-19-12(20)8-22-13-3-1-2-4-17-13/h1-7,21H,8H2,(H,19,20)/b18-7+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 445.14 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 135558905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).