(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C28H29N3OS2 — CID 23473784

About (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473784) has the molecular formula C28H29N3OS2 and a molecular weight of 487.69 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473784
• Molecular Formula: C28H29N3OS2
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.18
• IUPAC Name: (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C28H29N3OS2/c1-3-31-27(32)25(34-28(31)33)18-23-17-22-15-19(2)9-10-24(22)29-26(23)30-13-11-21(12-14-30)16-20-7-5-4-6-8-20/h4-10,15,17-18,21H,3,11-14,16H2,1-2H3/b25-18-
• InChIKey: WFMJJDOBPQUHDU-BWAHOGKJSA-N
• XLogP: 6.22
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473784) is (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(Cc3ccccc3)CC2)SC1=S.

What is the InChIKey of (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WFMJJDOBPQUHDU-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H29N3OS2/c1-3-31-27(32)25(34-28(31)33)18-23-17-22-15-19(2)9-10-24(22)29-26(23)30-13-11-21(12-14-30)16-20-7-5-4-6-8-20/h4-10,15,17-18,21H,3,11-14,16H2,1-2H3/b25-18-.

What are the key properties of (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.69 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).