N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H17F2N3O3S — CID 4870412

IUPACN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2cccc(F)c2)C1=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H17F2N3O3S/c23-15-3-1-2-13(8-15)9-19-21(29)27(22(30)31-19)12-20(28)25-7-6-14-11-26-18-5-4-16(24)10-17(14)18/h1-5,8-11,26H,6-7,12H2,(H,25,28)
InChIKeyXZJPIXPPWYGRQM-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.84
Rot. Bonds6

About N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4870412) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID4870412
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2cccc(F)c2)C1=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H17F2N3O3S/c23-15-3-1-2-13(8-15)9-19-21(29)27(22(30)31-19)12-20(28)25-7-6-14-11-26-18-5-4-16(24)10-17(14)18/h1-5,8-11,26H,6-7,12H2,(H,25,28)
InChIKeyXZJPIXPPWYGRQM-UHFFFAOYSA-N
XLogP3.84
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
CID 6237886
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4894061
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 177380589
N-[2-(1H-indol-3-yl)ethyl]-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6227029
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 6227410
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(3-fluorophenyl)acetamide
CID 110731491
N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 56730766
2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 4971615
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 27409969
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 164623461
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 2109863

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 4870412) is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)SC(=Cc2cccc(F)c2)C1=O)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is XZJPIXPPWYGRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c23-15-3-1-2-13(8-15)9-19-21(29)27(22(30)31-19)12-20(28)25-7-6-14-11-26-18-5-4-16(24)10-17(14)18/h1-5,8-11,26H,6-7,12H2,(H,25,28).
What are the key properties of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 441.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4870412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).