3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid

C22H18N2O4S — CID 4233302

IUPAC3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid
SMILESCCN1C(=O)SC(=Cc2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O
InChIInChI=1S/C22H18N2O4S/c1-2-24-20(25)19(29-22(24)28)11-16-13-23(18-9-4-3-8-17(16)18)12-14-6-5-7-15(10-14)21(26)27/h3-11,13H,2,12H2,1H3,(H,26,27)
InChIKeyJURSWXRFPZGLQT-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.44
Rot. Bonds5

About 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid

3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid (PubChem CID 4233302) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid
PubChem CID4233302
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid
SMILESCCN1C(=O)SC(=Cc2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O
InChIInChI=1S/C22H18N2O4S/c1-2-24-20(25)19(29-22(24)28)11-16-13-23(18-9-4-3-8-17(16)18)12-14-6-5-7-15(10-14)21(26)27/h3-11,13H,2,12H2,1H3,(H,26,27)
InChIKeyJURSWXRFPZGLQT-UHFFFAOYSA-N
XLogP4.44
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.44
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

3-[[3-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate
CID 7319924
(5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126075333
3-[[3-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid
CID 126023417
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126079721
(5E)-3-ethyl-5-[(1-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210323
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208643
3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207798
(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126152120
3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid
CID 21170680
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126366851
methyl 5-[[3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398796

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid (CID 4233302) is 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid is CCN1C(=O)SC(=Cc2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O.
What is the InChIKey of 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is JURSWXRFPZGLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-2-24-20(25)19(29-22(24)28)11-16-13-23(18-9-4-3-8-17(16)18)12-14-6-5-7-15(10-14)21(26)27/h3-11,13H,2,12H2,1H3,(H,26,27).
What are the key properties of 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid?
3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 406.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 4233302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).