N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide

C18H20N2O3S — CID 135444113

IUPACN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
SMILESCCOc1cc(/C=N/NC(=O)C(C)Sc2ccccc2)ccc1O
InChIInChI=1S/C18H20N2O3S/c1-3-23-17-11-14(9-10-16(17)21)12-19-20-18(22)13(2)24-15-7-5-4-6-8-15/h4-13,21H,3H2,1-2H3,(H,20,22)/b19-12+
InChIKeyPMZSWXBRNRGYAQ-XDHOZWIPSA-N
MW344.44 g/mol
LogP3.42
Rot. Bonds7

About N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide (PubChem CID 135444113) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
PubChem CID135444113
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
SMILESCCOc1cc(/C=N/NC(=O)C(C)Sc2ccccc2)ccc1O
InChIInChI=1S/C18H20N2O3S/c1-3-23-17-11-14(9-10-16(17)21)12-19-20-18(22)13(2)24-15-7-5-4-6-8-15/h4-13,21H,3H2,1-2H3,(H,20,22)/b19-12+
InChIKeyPMZSWXBRNRGYAQ-XDHOZWIPSA-N
XLogP3.42
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide (CID 135444113) is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide is CCOc1cc(/C=N/NC(=O)C(C)Sc2ccccc2)ccc1O.
What is the InChIKey of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide?
The InChIKey is PMZSWXBRNRGYAQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-23-17-11-14(9-10-16(17)21)12-19-20-18(22)13(2)24-15-7-5-4-6-8-15/h4-13,21H,3H2,1-2H3,(H,20,22)/b19-12+.
What are the key properties of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide?
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide has a molecular weight of 344.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 135444113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).