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

C23H22ClN3O2S2 — CID 18936635

IUPAC(5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/CCc2ccccc2Cl)C(=O)N1CCCCSc1cccc2nccn12
InChIInChI=1S/C23H22ClN3O2S2/c24-18-9-2-1-7-17(18)8-5-10-19-22(28)27(23(29)31-19)14-3-4-16-30-21-12-6-11-20-25-13-15-26(20)21/h1-2,6-7,9-13,15H,3-5,8,14,16H2/b19-10+
InChIKeyVBYFUOHDTMUMDI-VXLYETTFSA-N
MW472.04 g/mol
LogP6.07
Rot. Bonds9

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

(5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione (PubChem CID 18936635) has the molecular formula C23H22ClN3O2S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is (5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione
PubChem CID18936635
Molecular FormulaC23H22ClN3O2S2
Molecular Weight472.04 g/mol
Exact Mass471.08
IUPAC Name(5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/CCc2ccccc2Cl)C(=O)N1CCCCSc1cccc2nccn12
InChIInChI=1S/C23H22ClN3O2S2/c24-18-9-2-1-7-17(18)8-5-10-19-22(28)27(23(29)31-19)14-3-4-16-30-21-12-6-11-20-25-13-15-26(20)21/h1-2,6-7,9-13,15H,3-5,8,14,16H2/b19-10+
InChIKeyVBYFUOHDTMUMDI-VXLYETTFSA-N
XLogP6.07
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.04
LogP ≤ 56.07
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 (5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione (CID 18936635) is (5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/CCc2ccccc2Cl)C(=O)N1CCCCSc1cccc2nccn12.
What is the InChIKey of (5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is VBYFUOHDTMUMDI-VXLYETTFSA-N. The full InChI is InChI=1S/C23H22ClN3O2S2/c24-18-9-2-1-7-17(18)8-5-10-19-22(28)27(23(29)31-19)14-3-4-16-30-21-12-6-11-20-25-13-15-26(20)21/h1-2,6-7,9-13,15H,3-5,8,14,16H2/b19-10+.
What are the key properties of (5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 472.04 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[3-(2-chlorophenyl)propylidene]-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18936635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).