5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H20N2O2S2 — CID 2895103

IUPAC5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1OCCn1cc(C=C2SC(=S)NC2=O)c2ccccc21
InChIInChI=1S/C22H20N2O2S2/c1-14-6-5-7-15(2)20(14)26-11-10-24-13-16(17-8-3-4-9-18(17)24)12-19-21(25)23-22(27)28-19/h3-9,12-13H,10-11H2,1-2H3,(H,23,25,27)
InChIKeyZIUJLNQSWKRUIS-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.83
Rot. Bonds5

About 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2895103) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2895103
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1OCCn1cc(C=C2SC(=S)NC2=O)c2ccccc21
InChIInChI=1S/C22H20N2O2S2/c1-14-6-5-7-15(2)20(14)26-11-10-24-13-16(17-8-3-4-9-18(17)24)12-19-21(25)23-22(27)28-19/h3-9,12-13H,10-11H2,1-2H3,(H,23,25,27)
InChIKeyZIUJLNQSWKRUIS-UHFFFAOYSA-N
XLogP4.83
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2895103) is 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(C)c1OCCn1cc(C=C2SC(=S)NC2=O)c2ccccc21.
What is the InChIKey of 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZIUJLNQSWKRUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-14-6-5-7-15(2)20(14)26-11-10-24-13-16(17-8-3-4-9-18(17)24)12-19-21(25)23-22(27)28-19/h3-9,12-13H,10-11H2,1-2H3,(H,23,25,27).
What are the key properties of 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2895103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).