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

C30H33N3O2S2 — CID 23473760

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

(5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473760) has the molecular formula C30H33N3O2S2 and a molecular weight of 531.75 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473760
• Molecular Formula: C30H33N3O2S2
• Molecular Weight: 531.75 g/mol
• Exact Mass: 531.20
• IUPAC Name: (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCN1C(=O)/C(=C/c2cc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C30H33N3O2S2/c1-2-35-18-8-15-33-29(34)27(37-30(33)36)21-25-20-24-11-6-7-12-26(24)31-28(25)32-16-13-23(14-17-32)19-22-9-4-3-5-10-22/h3-7,9-12,20-21,23H,2,8,13-19H2,1H3/b27-21-
• InChIKey: ABARTFWUQOIMEY-MEFGMAGPSA-N
• XLogP: 6.32
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473760) is (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOCCCN1C(=O)/C(=C/c2cc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is ABARTFWUQOIMEY-MEFGMAGPSA-N. The full InChI is InChI=1S/C30H33N3O2S2/c1-2-35-18-8-15-33-29(34)27(37-30(33)36)21-25-20-24-11-6-7-12-26(24)31-28(25)32-16-13-23(14-17-32)19-22-9-4-3-5-10-22/h3-7,9-12,20-21,23H,2,8,13-19H2,1H3/b27-21-.

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

(5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 531.75 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).