2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C24H21N3O4S — CID 126242932

IUPAC2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21
InChIInChI=1S/C24H21N3O4S/c1-3-12-26-14-16(19-6-4-5-7-20(19)26)13-21-23(29)27(24(30)32-21)15-22(28)25-17-8-10-18(31-2)11-9-17/h3-11,13-14H,1,12,15H2,2H3,(H,25,28)/b21-13+
InChIKeyHEIUEOYUBDQWJG-FYJGNVAPSA-N
MW447.52 g/mol
LogP4.51
Rot. Bonds7

About 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126242932) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID126242932
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21
InChIInChI=1S/C24H21N3O4S/c1-3-12-26-14-16(19-6-4-5-7-20(19)26)13-21-23(29)27(24(30)32-21)15-22(28)25-17-8-10-18(31-2)11-9-17/h3-11,13-14H,1,12,15H2,2H3,(H,25,28)/b21-13+
InChIKeyHEIUEOYUBDQWJG-FYJGNVAPSA-N
XLogP4.51
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126179760
methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126131893
2-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126154244
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126352256
2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126391543
N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126261300
N-(4-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126203141
methyl 2-chloro-5-[[2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126350663
2-[3-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126278617
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide
CID 126352944
2-[(5E)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126237889
N-(3-chloro-4-methoxyphenyl)-2-[2,4-dioxo-5-[(1-propylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 3532593

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126242932) is 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is C=CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21.
What is the InChIKey of 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is HEIUEOYUBDQWJG-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-12-26-14-16(19-6-4-5-7-20(19)26)13-21-23(29)27(24(30)32-21)15-22(28)25-17-8-10-18(31-2)11-9-17/h3-11,13-14H,1,12,15H2,2H3,(H,25,28)/b21-13+.
What are the key properties of 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 447.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-2,4-dioxo-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126242932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).