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

C13H12ClN3O6S — CID 2087719

IUPAC2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H12ClN3O6S/c14-9-5-8(17(21)22)1-2-10(9)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)
InChIKeyGCTOXTKUYKHBEZ-UHFFFAOYSA-N
MW373.77 g/mol
LogP1.44
Rot. Bonds7

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

2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 2087719) has the molecular formula C13H12ClN3O6S and a molecular weight of 373.77 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
PubChem CID2087719
Molecular FormulaC13H12ClN3O6S
Molecular Weight373.77 g/mol
Exact Mass373.01
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H12ClN3O6S/c14-9-5-8(17(21)22)1-2-10(9)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)
InChIKeyGCTOXTKUYKHBEZ-UHFFFAOYSA-N
XLogP1.44
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 2087719) is 2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is O=C(COc1ccc([N+](=O)[O-])cc1Cl)NCCN1C(=O)CSC1=O.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The InChIKey is GCTOXTKUYKHBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O6S/c14-9-5-8(17(21)22)1-2-10(9)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 2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 373.77 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 2087719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).