N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide

C21H24Cl2N2O3S — CID 110525349

IUPACN-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide
SMILESCCCOc1c(Cl)cc(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cc1OCC
InChIInChI=1S/C21H24Cl2N2O3S/c1-4-8-28-21-17(23)9-14(10-18(21)27-5-2)13-24-25-20(26)12-15-11-16(22)6-7-19(15)29-3/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,25,26)/b24-13-
InChIKeyMLBLJEYNJMIHMF-CFRMEGHHSA-N
MW455.41 g/mol
LogP5.60
Rot. Bonds10

About N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide

N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide (PubChem CID 110525349) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide
PubChem CID110525349
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC NameN-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide
SMILESCCCOc1c(Cl)cc(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cc1OCC
InChIInChI=1S/C21H24Cl2N2O3S/c1-4-8-28-21-17(23)9-14(10-18(21)27-5-2)13-24-25-20(26)12-15-11-16(22)6-7-19(15)29-3/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,25,26)/b24-13-
InChIKeyMLBLJEYNJMIHMF-CFRMEGHHSA-N
XLogP5.60
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.60
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'}

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Related Compounds

N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874829
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136874830
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide
CID 110525315
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 110525431
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-2-methoxyphenyl)methylideneamino]acetamide
CID 110525403
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 110515767
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 9235761
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874809
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 110525171
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368624
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110506129

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide (CID 110525349) is N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide is CCCOc1c(Cl)cc(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cc1OCC.
What is the InChIKey of N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide?
The InChIKey is MLBLJEYNJMIHMF-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-4-8-28-21-17(23)9-14(10-18(21)27-5-2)13-24-25-20(26)12-15-11-16(22)6-7-19(15)29-3/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,25,26)/b24-13-.
What are the key properties of N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide?
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide has a molecular weight of 455.41 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 110525349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).