(5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H25ClN2O2S2 — CID 6509549

About (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6509549) has the molecular formula C25H25ClN2O2S2 and a molecular weight of 485.07 g/mol. Its IUPAC name is (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6509549
• Molecular Formula: C25H25ClN2O2S2
• Molecular Weight: 485.07 g/mol
• Exact Mass: 484.10
• IUPAC Name: (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C25H25ClN2O2S2/c26-21-9-5-4-8-20(21)17-22-24(30)28(25(31)32-22)15-12-23(29)27-13-10-19(11-14-27)16-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2/b22-17-
• InChIKey: SWMGPAKEQUBOIH-XLNRJJMWSA-N
• XLogP: 5.41
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.07
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6509549) is (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SWMGPAKEQUBOIH-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H25ClN2O2S2/c26-21-9-5-4-8-20(21)17-22-24(30)28(25(31)32-22)15-12-23(29)27-13-10-19(11-14-27)16-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2/b22-17-.

What are the key properties of (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 485.07 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6509549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).