2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C20H21N3O6S2 — CID 137057697

IUPAC2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)COc2ccc(C3SCCS3)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H21N3O6S2/c1-2-28-17-10-13(9-16(19(17)25)23(26)27)11-21-22-18(24)12-29-15-5-3-14(4-6-15)20-30-7-8-31-20/h3-6,9-11,20,25H,2,7-8,12H2,1H3,(H,22,24)/b21-11-
InChIKeyONWCJNYUAMGESW-NHDPSOOVSA-N
MW463.54 g/mol
LogP3.71
Rot. Bonds9

About 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 137057697) has the molecular formula C20H21N3O6S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID137057697
Molecular FormulaC20H21N3O6S2
Molecular Weight463.54 g/mol
Exact Mass463.09
IUPAC Name2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)COc2ccc(C3SCCS3)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H21N3O6S2/c1-2-28-17-10-13(9-16(19(17)25)23(26)27)11-21-22-18(24)12-29-15-5-3-14(4-6-15)20-30-7-8-31-20/h3-6,9-11,20,25H,2,7-8,12H2,1H3,(H,22,24)/b21-11-
InChIKeyONWCJNYUAMGESW-NHDPSOOVSA-N
XLogP3.71
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 135544833
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
2-(4-bromophenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135579448
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137047432
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492
2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 3899289
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136874830
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 137057697) is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)COc2ccc(C3SCCS3)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is ONWCJNYUAMGESW-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H21N3O6S2/c1-2-28-17-10-13(9-16(19(17)25)23(26)27)11-21-22-18(24)12-29-15-5-3-14(4-6-15)20-30-7-8-31-20/h3-6,9-11,20,25H,2,7-8,12H2,1H3,(H,22,24)/b21-11-.
What are the key properties of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 463.54 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 137057697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).