N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide

C13H12FN3O6S — CID 2563567

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESO=C(COc1cc(F)ccc1[N+](=O)[O-])NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H12FN3O6S/c14-8-1-2-9(17(21)22)10(5-8)23-6-11(18)15-3-4-16-12(19)7-24-13(16)20/h1-2,5H,3-4,6-7H2,(H,15,18)
InChIKeyALOVARIHTZQILL-UHFFFAOYSA-N
MW357.32 g/mol
LogP0.92
Rot. Bonds7

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide (PubChem CID 2563567) has the molecular formula C13H12FN3O6S and a molecular weight of 357.32 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
PubChem CID2563567
Molecular FormulaC13H12FN3O6S
Molecular Weight357.32 g/mol
Exact Mass357.04
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESO=C(COc1cc(F)ccc1[N+](=O)[O-])NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H12FN3O6S/c14-8-1-2-9(17(21)22)10(5-8)23-6-11(18)15-3-4-16-12(19)7-24-13(16)20/h1-2,5H,3-4,6-7H2,(H,15,18)
InChIKeyALOVARIHTZQILL-UHFFFAOYSA-N
XLogP0.92
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-(2-nitrophenoxy)acetamide
CID 2500572
2-(5-fluoro-2-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4788373
N-Isobutyl-2-(2-nitrophenoxy)acetamide
CID 2500401
1-[2-(5-Fluoro-2-nitrophenoxy)acetyl]pyrrolidin-2-one
CID 2572376
2-(2-nitrophenoxy)-N-propylacetamide
CID 2500409
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide
CID 4814894
1-[2-(2-Nitrophenoxy)acetyl]pyrrolidin-2-one
CID 482235
N-butyl-2-(2-nitrophenoxy)acetamide
CID 2500379
N-butan-2-yl-2-(2-nitrophenoxy)acetamide
CID 15945219
2-(2-nitrophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 25162858
2-(5-fluoro-2-nitrophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 4796802
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-(2,2,2-trifluoroethyl)propanamide
CID 41500453

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide (CID 2563567) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide is O=C(COc1cc(F)ccc1[N+](=O)[O-])NCCN1C(=O)CSC1=O.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide?
The InChIKey is ALOVARIHTZQILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O6S/c14-8-1-2-9(17(21)22)10(5-8)23-6-11(18)15-3-4-16-12(19)7-24-13(16)20/h1-2,5H,3-4,6-7H2,(H,15,18).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide has a molecular weight of 357.32 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 2563567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).