(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione

C21H19ClFN3O2S — CID 16648576

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19ClFN3O2S/c22-16-3-1-15(2-4-16)13-19-20(27)26(21(28)29-19)14-24-9-11-25(12-10-24)18-7-5-17(23)6-8-18/h1-8,13H,9-12,14H2/b19-13+
InChIKeyVUDICKCZMFFKRL-CPNJWEJPSA-N
MW431.92 g/mol
LogP4.30
Rot. Bonds4

About (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 16648576) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID16648576
Molecular FormulaC21H19ClFN3O2S
Molecular Weight431.92 g/mol
Exact Mass431.09
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19ClFN3O2S/c22-16-3-1-15(2-4-16)13-19-20(27)26(21(28)29-19)14-24-9-11-25(12-10-24)18-7-5-17(23)6-8-18/h1-8,13H,9-12,14H2/b19-13+
InChIKeyVUDICKCZMFFKRL-CPNJWEJPSA-N
XLogP4.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.30
H-Bond Donors ≤ 50
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-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 171132076
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1333414
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 20841128
3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1235744
(5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 16648555
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1348910
(5E)-5-[(4-fluorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205513
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 6370938
(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126194305
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 2256984
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21206111

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 16648576) is (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VUDICKCZMFFKRL-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c22-16-3-1-15(2-4-16)13-19-20(27)26(21(28)29-19)14-24-9-11-25(12-10-24)18-7-5-17(23)6-8-18/h1-8,13H,9-12,14H2/b19-13+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.92 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 16648576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).