N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide

C18H20N2O4S — CID 135537885

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(CSCC(=O)N/N=C/c2ccc(O)cc2O)cc(C)c1O
InChIInChI=1S/C18H20N2O4S/c1-11-5-13(6-12(2)18(11)24)9-25-10-17(23)20-19-8-14-3-4-15(21)7-16(14)22/h3-8,21-22,24H,9-10H2,1-2H3,(H,20,23)/b19-8+
InChIKeyMSNXDAIWQJADNX-UFWORHAWSA-N
MW360.44 g/mol
LogP2.80
Rot. Bonds6

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide (PubChem CID 135537885) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide
PubChem CID135537885
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(CSCC(=O)N/N=C/c2ccc(O)cc2O)cc(C)c1O
InChIInChI=1S/C18H20N2O4S/c1-11-5-13(6-12(2)18(11)24)9-25-10-17(23)20-19-8-14-3-4-15(21)7-16(14)22/h3-8,21-22,24H,9-10H2,1-2H3,(H,20,23)/b19-8+
InChIKeyMSNXDAIWQJADNX-UFWORHAWSA-N
XLogP2.80
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide (CID 135537885) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide is Cc1cc(CSCC(=O)N/N=C/c2ccc(O)cc2O)cc(C)c1O.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
The InChIKey is MSNXDAIWQJADNX-UFWORHAWSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11-5-13(6-12(2)18(11)24)9-25-10-17(23)20-19-8-14-3-4-15(21)7-16(14)22/h3-8,21-22,24H,9-10H2,1-2H3,(H,20,23)/b19-8+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide has a molecular weight of 360.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 135537885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).