5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione

C23H22FN3O2S2 — CID 57294640

IUPAC5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=CCCc2ccc(F)cc2)C(=O)N1CCCCSc1cccc2nccn12
InChIInChI=1S/C23H22FN3O2S2/c24-18-11-9-17(10-12-18)5-3-6-19-22(28)27(23(29)31-19)14-1-2-16-30-21-8-4-7-20-25-13-15-26(20)21/h4,6-13,15H,1-3,5,14,16H2
InChIKeyJMKLGFFBRVRGFS-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.56
Rot. Bonds9

About 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione

5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione (PubChem CID 57294640) has the molecular formula C23H22FN3O2S2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione
PubChem CID57294640
Molecular FormulaC23H22FN3O2S2
Molecular Weight455.58 g/mol
Exact Mass455.11
IUPAC Name5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=CCCc2ccc(F)cc2)C(=O)N1CCCCSc1cccc2nccn12
InChIInChI=1S/C23H22FN3O2S2/c24-18-11-9-17(10-12-18)5-3-6-19-22(28)27(23(29)31-19)14-1-2-16-30-21-8-4-7-20-25-13-15-26(20)21/h4,6-13,15H,1-3,5,14,16H2
InChIKeyJMKLGFFBRVRGFS-UHFFFAOYSA-N
XLogP5.56
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione (CID 57294640) is 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione is O=C1SC(=CCCc2ccc(F)cc2)C(=O)N1CCCCSc1cccc2nccn12.
What is the InChIKey of 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is JMKLGFFBRVRGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S2/c24-18-11-9-17(10-12-18)5-3-6-19-22(28)27(23(29)31-19)14-1-2-16-30-21-8-4-7-20-25-13-15-26(20)21/h4,6-13,15H,1-3,5,14,16H2.
What are the key properties of 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione?
5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 455.58 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57294640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).