2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

C24H22FN3O3S — CID 126248908

IUPAC2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESCC[C@H](C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21
InChIInChI=1S/C24H22FN3O3S/c1-3-15(2)27-13-16(19-9-4-5-10-20(19)27)11-21-23(30)28(24(31)32-21)14-22(29)26-18-8-6-7-17(25)12-18/h4-13,15H,3,14H2,1-2H3,(H,26,29)/b21-11+/t15-/m0/s1
InChIKeyXYSNNWDEXXXORV-FPQGOQEYSA-N
MW451.52 g/mol
LogP5.43
Rot. Bonds6

About 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126248908) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
PubChem CID126248908
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESCC[C@H](C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21
InChIInChI=1S/C24H22FN3O3S/c1-3-15(2)27-13-16(19-9-4-5-10-20(19)27)11-21-23(30)28(24(31)32-21)14-22(29)26-18-8-6-7-17(25)12-18/h4-13,15H,3,14H2,1-2H3,(H,26,29)/b21-11+/t15-/m0/s1
InChIKeyXYSNNWDEXXXORV-FPQGOQEYSA-N
XLogP5.43
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126240139
2-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 1326493
(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1265471
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126232547
(5E)-3-[(2R)-butan-2-yl]-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126020675
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126366851
2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126235375
2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126279986
2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 126148231
2-[(5E)-5-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126249470
2-[(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126226905
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126248908) is 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is CC[C@H](C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21.
What is the InChIKey of 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is XYSNNWDEXXXORV-FPQGOQEYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-3-15(2)27-13-16(19-9-4-5-10-20(19)27)11-21-23(30)28(24(31)32-21)14-22(29)26-18-8-6-7-17(25)12-18/h4-13,15H,3,14H2,1-2H3,(H,26,29)/b21-11+/t15-/m0/s1.
What are the key properties of 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 451.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126248908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).