2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline

C20H16Cl3N3OS — CID 46496624

IUPAC2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline
SMILESCOc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1CSc1ccccn1
InChIInChI=1S/C20H16Cl3N3OS/c1-27-18-6-5-13(8-14(18)12-28-19-4-2-3-7-24-19)11-25-26-20-16(22)9-15(21)10-17(20)23/h2-11,26H,12H2,1H3/b25-11+
InChIKeyOBJBLSYZSBQVRT-OPEKNORGSA-N
MW452.79 g/mol
LogP6.79
Rot. Bonds7

About 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline

2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline (PubChem CID 46496624) has the molecular formula C20H16Cl3N3OS and a molecular weight of 452.79 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline
PubChem CID46496624
Molecular FormulaC20H16Cl3N3OS
Molecular Weight452.79 g/mol
Exact Mass451.01
IUPAC Name2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline
SMILESCOc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1CSc1ccccn1
InChIInChI=1S/C20H16Cl3N3OS/c1-27-18-6-5-13(8-14(18)12-28-19-4-2-3-7-24-19)11-25-26-20-16(22)9-15(21)10-17(20)23/h2-11,26H,12H2,1H3/b25-11+
InChIKeyOBJBLSYZSBQVRT-OPEKNORGSA-N
XLogP6.79
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.79
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide
CID 6881132
2,4,6-trichloro-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]aniline
CID 5097716
2,4,6-trichloro-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]aniline
CID 3791654
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline
CID 6114960
2-methoxy-4-[(Z)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 136853833
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19561024
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778668
[2-methoxy-4-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 4031795
2,4,6-trichloro-N-(quinoxalin-6-ylmethylideneamino)aniline
CID 4316664
(E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559049
2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626322
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110338414

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline?
The IUPAC name of 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline (CID 46496624) is 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline is COc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1CSc1ccccn1.
What is the InChIKey of 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline?
The InChIKey is OBJBLSYZSBQVRT-OPEKNORGSA-N. The full InChI is InChI=1S/C20H16Cl3N3OS/c1-27-18-6-5-13(8-14(18)12-28-19-4-2-3-7-24-19)11-25-26-20-16(22)9-15(21)10-17(20)23/h2-11,26H,12H2,1H3/b25-11+.
What are the key properties of 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline?
2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline has a molecular weight of 452.79 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline is sourced from PubChem (CID 46496624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).