(5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20FN3OS2 — CID 6447913

IUPAC(5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H20FN3OS2/c22-17-8-6-16(7-9-17)14-19-20(26)25(21(27)28-19)15-23-10-12-24(13-11-23)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2/b19-14+
InChIKeyHCUBLVSSCLOFMH-XMHGGMMESA-N
MW413.54 g/mol
LogP3.81
Rot. Bonds4

About (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6447913) has the molecular formula C21H20FN3OS2 and a molecular weight of 413.54 g/mol. Its IUPAC name is (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6447913
Molecular FormulaC21H20FN3OS2
Molecular Weight413.54 g/mol
Exact Mass413.10
IUPAC Name(5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H20FN3OS2/c22-17-8-6-16(7-9-17)14-19-20(26)25(21(27)28-19)15-23-10-12-24(13-11-23)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2/b19-14+
InChIKeyHCUBLVSSCLOFMH-XMHGGMMESA-N
XLogP3.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
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 (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6447913) is (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HCUBLVSSCLOFMH-XMHGGMMESA-N. The full InChI is InChI=1S/C21H20FN3OS2/c22-17-8-6-16(7-9-17)14-19-20(26)25(21(27)28-19)15-23-10-12-24(13-11-23)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2/b19-14+.
What are the key properties of (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.54 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-phenylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6447913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).