N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide

C21H24Cl2N2O2S — CID 135520576

IUPACN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide
SMILESCc1c(C)c(C)c(CSCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c(C)c1C
InChIInChI=1S/C21H24Cl2N2O2S/c1-11-12(2)14(4)18(15(5)13(11)3)9-28-10-20(26)25-24-8-16-6-17(22)7-19(23)21(16)27/h6-8,27H,9-10H2,1-5H3,(H,25,26)/b24-8+
InChIKeyWGWFMRJJUAFTOW-KTZMUZOWSA-N
MW439.41 g/mol
LogP5.62
Rot. Bonds6

About N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide (PubChem CID 135520576) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide
PubChem CID135520576
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide
SMILESCc1c(C)c(C)c(CSCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c(C)c1C
InChIInChI=1S/C21H24Cl2N2O2S/c1-11-12(2)14(4)18(15(5)13(11)3)9-28-10-20(26)25-24-8-16-6-17(22)7-19(23)21(16)27/h6-8,27H,9-10H2,1-5H3,(H,25,26)/b24-8+
InChIKeyWGWFMRJJUAFTOW-KTZMUZOWSA-N
XLogP5.62
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide (CID 135520576) is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide is Cc1c(C)c(C)c(CSCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c(C)c1C.
What is the InChIKey of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide?
The InChIKey is WGWFMRJJUAFTOW-KTZMUZOWSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-11-12(2)14(4)18(15(5)13(11)3)9-28-10-20(26)25-24-8-16-6-17(22)7-19(23)21(16)27/h6-8,27H,9-10H2,1-5H3,(H,25,26)/b24-8+.
What are the key properties of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide?
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide has a molecular weight of 439.41 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 135520576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).