(5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H29N3O2S2 — CID 23473661

About (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473661) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473661
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S
• InChI: InChI=1S/C24H29N3O2S2/c1-16-7-10-26(11-8-16)22-19(14-18-13-17(2)5-6-20(18)25-22)15-21-23(28)27(24(30)31-21)9-4-12-29-3/h5-6,13-16H,4,7-12H2,1-3H3/b21-15-
• InChIKey: CGFFBJMBKVZLFH-QNGOZBTKSA-N
• XLogP: 5.02
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	5.02
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-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473661) is (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-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-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S.

What is the InChIKey of (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CGFFBJMBKVZLFH-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-16-7-10-26(11-8-16)22-19(14-18-13-17(2)5-6-20(18)25-22)15-21-23(28)27(24(30)31-21)9-4-12-29-3/h5-6,13-16H,4,7-12H2,1-3H3/b21-15-.

What are the key properties of (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(3-methoxypropyl)-5-[[6-methyl-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 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).