N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C19H19N3O5S — CID 137077993

IUPACN-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CSCc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C19H19N3O5S/c1-2-9-27-17-8-5-15(18(23)10-17)11-20-21-19(24)13-28-12-14-3-6-16(7-4-14)22(25)26/h2-8,10-11,23H,1,9,12-13H2,(H,21,24)/b20-11-
InChIKeyRROFCIBDTGJALZ-JAIQZWGSSA-N
MW401.44 g/mol
LogP3.25
Rot. Bonds10

About N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 137077993) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID137077993
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CSCc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C19H19N3O5S/c1-2-9-27-17-8-5-15(18(23)10-17)11-20-21-19(24)13-28-12-14-3-6-16(7-4-14)22(25)26/h2-8,10-11,23H,1,9,12-13H2,(H,21,24)/b20-11-
InChIKeyRROFCIBDTGJALZ-JAIQZWGSSA-N
XLogP3.25
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 137077993) is N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is C=CCOc1ccc(/C=N\NC(=O)CSCc2ccc([N+](=O)[O-])cc2)c(O)c1.
What is the InChIKey of N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is RROFCIBDTGJALZ-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-2-9-27-17-8-5-15(18(23)10-17)11-20-21-19(24)13-28-12-14-3-6-16(7-4-14)22(25)26/h2-8,10-11,23H,1,9,12-13H2,(H,21,24)/b20-11-.
What are the key properties of N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 137077993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).