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

C23H23N3O5S — CID 55434696

IUPACN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide
SMILESCCN(CC(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccccc1
InChIInChI=1S/C23H23N3O5S/c1-2-25(17-6-4-3-5-7-17)14-21(27)24-10-11-26-22(28)20(32-23(26)29)13-16-8-9-18-19(12-16)31-15-30-18/h3-9,12-13H,2,10-11,14-15H2,1H3,(H,24,27)/b20-13+
InChIKeyQWBQMCYUYXVFDJ-DEDYPNTBSA-N
MW453.52 g/mol
LogP3.09
Rot. Bonds8

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

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide (PubChem CID 55434696) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide
PubChem CID55434696
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide
SMILESCCN(CC(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccccc1
InChIInChI=1S/C23H23N3O5S/c1-2-25(17-6-4-3-5-7-17)14-21(27)24-10-11-26-22(28)20(32-23(26)29)13-16-8-9-18-19(12-16)31-15-30-18/h3-9,12-13H,2,10-11,14-15H2,1H3,(H,24,27)/b20-13+
InChIKeyQWBQMCYUYXVFDJ-DEDYPNTBSA-N
XLogP3.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 2675558
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]-2-(2-methylphenoxy)acetamide
CID 2635867
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide
CID 17478362
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55755655
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126156654
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
2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2675352
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]-1-phenyltriazole-4-carboxamide
CID 46686454
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4,5-trimethylfuran-3-carboxamide
CID 38352248

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide?
The IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide (CID 55434696) is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide.
What is the SMILES notation for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide?
The canonical SMILES for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide is CCN(CC(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccccc1.
What is the InChIKey of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide?
The InChIKey is QWBQMCYUYXVFDJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-2-25(17-6-4-3-5-7-17)14-21(27)24-10-11-26-22(28)20(32-23(26)29)13-16-8-9-18-19(12-16)31-15-30-18/h3-9,12-13H,2,10-11,14-15H2,1H3,(H,24,27)/b20-13+.
What are the key properties of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide?
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide has a molecular weight of 453.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide is sourced from PubChem (CID 55434696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).