2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C23H20N2O7S — CID 2675352

IUPAC2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C23H20N2O7S/c1-14(26)16-3-2-4-17(11-16)30-12-21(27)24-7-8-25-22(28)20(33-23(25)29)10-15-5-6-18-19(9-15)32-13-31-18/h2-6,9-11H,7-8,12-13H2,1H3,(H,24,27)/b20-10-
InChIKeyHSKOPCAMCGXBMY-JMIUGGIZSA-N
MW468.49 g/mol
LogP2.85
Rot. Bonds8

About 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 2675352) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID2675352
Molecular FormulaC23H20N2O7S
Molecular Weight468.49 g/mol
Exact Mass468.10
IUPAC Name2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C23H20N2O7S/c1-14(26)16-3-2-4-17(11-16)30-12-21(27)24-7-8-25-22(28)20(33-23(25)29)10-15-5-6-18-19(9-15)32-13-31-18/h2-6,9-11H,7-8,12-13H2,1H3,(H,24,27)/b20-10-
InChIKeyHSKOPCAMCGXBMY-JMIUGGIZSA-N
XLogP2.85
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2127348
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 2635867
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 2635885
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 2675316
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide
CID 16601667
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide
CID 16601677
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 30533337
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 2675558
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide
CID 55434696
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 26210942

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 2675352) is 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is CC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The InChIKey is HSKOPCAMCGXBMY-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H20N2O7S/c1-14(26)16-3-2-4-17(11-16)30-12-21(27)24-7-8-25-22(28)20(33-23(25)29)10-15-5-6-18-19(9-15)32-13-31-18/h2-6,9-11H,7-8,12-13H2,1H3,(H,24,27)/b20-10-.
What are the key properties of 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 468.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 2675352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).