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

C20H15FN2O2S2 — CID 2885260

IUPAC5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cn(CCOc2ccccc2F)c2ccccc12
InChIInChI=1S/C20H15FN2O2S2/c21-15-6-2-4-8-17(15)25-10-9-23-12-13(14-5-1-3-7-16(14)23)11-18-19(24)22-20(26)27-18/h1-8,11-12H,9-10H2,(H,22,24,26)
InChIKeyYVGUMJSMPSTYOR-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.35
Rot. Bonds5

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

5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2885260) has the molecular formula C20H15FN2O2S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2885260
Molecular FormulaC20H15FN2O2S2
Molecular Weight398.48 g/mol
Exact Mass398.06
IUPAC Name5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cn(CCOc2ccccc2F)c2ccccc12
InChIInChI=1S/C20H15FN2O2S2/c21-15-6-2-4-8-17(15)25-10-9-23-12-13(14-5-1-3-7-16(14)23)11-18-19(24)22-20(26)27-18/h1-8,11-12H,9-10H2,(H,22,24,26)
InChIKeyYVGUMJSMPSTYOR-UHFFFAOYSA-N
XLogP4.35
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.35
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-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2885260) is 5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cn(CCOc2ccccc2F)c2ccccc12.
What is the InChIKey of 5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YVGUMJSMPSTYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2S2/c21-15-6-2-4-8-17(15)25-10-9-23-12-13(14-5-1-3-7-16(14)23)11-18-19(24)22-20(26)27-18/h1-8,11-12H,9-10H2,(H,22,24,26).
What are the key properties of 5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 398.48 g/mol, XLogP of 4.35, 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-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2885260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).