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

C26H27ClN2O2S2 — CID 6205004

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

(5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6205004) has the molecular formula C26H27ClN2O2S2 and a molecular weight of 499.10 g/mol. Its IUPAC name is (5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6205004
• Molecular Formula: C26H27ClN2O2S2
• Molecular Weight: 499.10 g/mol
• Exact Mass: 498.12
• IUPAC Name: (5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C26H27ClN2O2S2/c27-22-10-5-4-9-21(22)18-23-25(31)29(26(32)33-23)14-6-11-24(30)28-15-12-20(13-16-28)17-19-7-2-1-3-8-19/h1-5,7-10,18,20H,6,11-17H2/b23-18+
• InChIKey: UCIOSWFNTJZDHK-PTGBLXJZSA-N
• XLogP: 5.80
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.10
LogP ≤ 5	5.80
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 (5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6205004) is (5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N1CCC(Cc2ccccc2)CC1.

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

The InChIKey is UCIOSWFNTJZDHK-PTGBLXJZSA-N. The full InChI is InChI=1S/C26H27ClN2O2S2/c27-22-10-5-4-9-21(22)18-23-25(31)29(26(32)33-23)14-6-11-24(30)28-15-12-20(13-16-28)17-19-7-2-1-3-8-19/h1-5,7-10,18,20H,6,11-17H2/b23-18+.

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

(5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 499.10 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6205004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).