N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide

C19H23BrN4O3S — CID 146546069

IUPACN-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NC(C)=O)c2)nc1C
InChIInChI=1S/C19H23BrN4O3S/c1-6-24(4)12-21-18-11-17(20)19(22-13(18)2)27-15-8-7-9-16(10-15)28(5,26)23-14(3)25/h7-12H,6H2,1-5H3/b21-12+
InChIKeyOZNYODWAYAOGBT-CIAFOILYSA-N
MW467.39 g/mol
LogP4.56
Rot. Bonds6

About N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide

N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide (PubChem CID 146546069) has the molecular formula C19H23BrN4O3S and a molecular weight of 467.39 g/mol. Its IUPAC name is N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound NameN-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
PubChem CID146546069
Molecular FormulaC19H23BrN4O3S
Molecular Weight467.39 g/mol
Exact Mass466.07
IUPAC NameN-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NC(C)=O)c2)nc1C
InChIInChI=1S/C19H23BrN4O3S/c1-6-24(4)12-21-18-11-17(20)19(22-13(18)2)27-15-8-7-9-16(10-15)28(5,26)23-14(3)25/h7-12H,6H2,1-5H3/b21-12+
InChIKeyOZNYODWAYAOGBT-CIAFOILYSA-N
XLogP4.56
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The IUPAC name of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide (CID 146546069) is N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide.
What is the SMILES notation for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The canonical SMILES for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide is CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NC(C)=O)c2)nc1C.
What is the InChIKey of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The InChIKey is OZNYODWAYAOGBT-CIAFOILYSA-N. The full InChI is InChI=1S/C19H23BrN4O3S/c1-6-24(4)12-21-18-11-17(20)19(22-13(18)2)27-15-8-7-9-16(10-15)28(5,26)23-14(3)25/h7-12H,6H2,1-5H3/b21-12+.
What are the key properties of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide has a molecular weight of 467.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 146546069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).