5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H33N3O2S2 — CID 4662892

About 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4662892) has the molecular formula C26H33N3O2S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4662892
• Molecular Formula: C26H33N3O2S2
• Molecular Weight: 483.70 g/mol
• Exact Mass: 483.20
• IUPAC Name: 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)c(C=C2SC(=S)N(CCC(C)C)C2=O)c(N2CCC(C)CC2)c2ccccc21
• InChI: InChI=1S/C26H33N3O2S2/c1-5-28-21-9-7-6-8-19(21)23(27-13-11-18(4)12-14-27)20(24(28)30)16-22-25(31)29(26(32)33-22)15-10-17(2)3/h6-9,16-18H,5,10-15H2,1-4H3
• InChIKey: AORJZPMAKQPCTF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 45.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.70
LogP ≤ 5	5.51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4662892) is 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1c(=O)c(C=C2SC(=S)N(CCC(C)C)C2=O)c(N2CCC(C)CC2)c2ccccc21.

What is the InChIKey of 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AORJZPMAKQPCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S2/c1-5-28-21-9-7-6-8-19(21)23(27-13-11-18(4)12-14-27)20(24(28)30)16-22-25(31)29(26(32)33-22)15-10-17(2)3/h6-9,16-18H,5,10-15H2,1-4H3.

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

5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 483.70 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4662892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).