N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H24N2O6S — CID 4169878

IUPACN-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESC#CCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC
InChIInChI=1S/C25H24N2O6S/c1-4-13-33-20-12-7-17(14-21(20)32-6-3)15-22-24(29)27(25(30)34-22)16-23(28)26-18-8-10-19(11-9-18)31-5-2/h1,7-12,14-15H,5-6,13,16H2,2-3H3,(H,26,28)
InChIKeyUWLWUJPTFMOBJG-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.17
Rot. Bonds10

About N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4169878) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID4169878
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC NameN-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESC#CCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC
InChIInChI=1S/C25H24N2O6S/c1-4-13-33-20-12-7-17(14-21(20)32-6-3)15-22-24(29)27(25(30)34-22)16-23(28)26-18-8-10-19(11-9-18)31-5-2/h1,7-12,14-15H,5-6,13,16H2,2-3H3,(H,26,28)
InChIKeyUWLWUJPTFMOBJG-UHFFFAOYSA-N
XLogP4.17
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157670
2-[(5E)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 18772857
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126111862
2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126165185
2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126353631
N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2269234
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169626
2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1229498
methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126163119
2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126105487
2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126185912
2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126163723

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 4169878) is N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is C#CCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is UWLWUJPTFMOBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-4-13-33-20-12-7-17(14-21(20)32-6-3)15-22-24(29)27(25(30)34-22)16-23(28)26-18-8-10-19(11-9-18)31-5-2/h1,7-12,14-15H,5-6,13,16H2,2-3H3,(H,26,28).
What are the key properties of N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 480.54 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4169878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).