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

C23H21N3O4S — CID 56730766

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1/C=C1/SC(=O)N(CC(=O)NCCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C23H21N3O4S/c1-30-19-9-5-2-6-15(19)12-20-22(28)26(23(29)31-20)14-21(27)24-11-10-16-13-25-18-8-4-3-7-17(16)18/h2-9,12-13,25H,10-11,14H2,1H3,(H,24,27)/b20-12+
InChIKeyZOKAZLCRINDLEQ-UDWIEESQSA-N
MW435.51 g/mol
LogP3.57
Rot. Bonds7

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

N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 56730766) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID56730766
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1/C=C1/SC(=O)N(CC(=O)NCCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C23H21N3O4S/c1-30-19-9-5-2-6-15(19)12-20-22(28)26(23(29)31-20)14-21(27)24-11-10-16-13-25-18-8-4-3-7-17(16)18/h2-9,12-13,25H,10-11,14H2,1H3,(H,24,27)/b20-12+
InChIKeyZOKAZLCRINDLEQ-UDWIEESQSA-N
XLogP3.57
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
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

N-[2-(1H-indol-3-yl)ethyl]-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6227029
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 177380589
2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46924269
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 6227410
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 2109863
N-[2-(1H-imidazol-5-yl)ethyl]-2-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4900744
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]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4870412
N-benzyl-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629521
N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 56730769
N-[2-(1H-indol-3-yl)ethyl]-N'-(2-methoxyphenyl)propanediamide
CID 108949616
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9337378

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 56730766) is N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccccc1/C=C1/SC(=O)N(CC(=O)NCCc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is ZOKAZLCRINDLEQ-UDWIEESQSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-30-19-9-5-2-6-15(19)12-20-22(28)26(23(29)31-20)14-21(27)24-11-10-16-13-25-18-8-4-3-7-17(16)18/h2-9,12-13,25H,10-11,14H2,1H3,(H,24,27)/b20-12+.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 56730766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).