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

C24H29N3O2S2 — CID 23473608

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

(5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473608) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is (5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473608
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: (5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCN1C(=O)/C(=C/c2cc3ccccc3nc2N2CCC(C)CC2)SC1=S
• InChI: InChI=1S/C24H29N3O2S2/c1-3-29-14-6-11-27-23(28)21(31-24(27)30)16-19-15-18-7-4-5-8-20(18)25-22(19)26-12-9-17(2)10-13-26/h4-5,7-8,15-17H,3,6,9-14H2,1-2H3/b21-16-
• InChIKey: UXQMXLLXCVIICP-PGMHBOJBSA-N
• XLogP: 5.10
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	5.10
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)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473608) is (5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is UXQMXLLXCVIICP-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-3-29-14-6-11-27-23(28)21(31-24(27)30)16-19-15-18-7-4-5-8-20(18)25-22(19)26-12-9-17(2)10-13-26/h4-5,7-8,15-17H,3,6,9-14H2,1-2H3/b21-16-.

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

(5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.65 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).