5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H32N4O4S2 — CID 3845162

About 5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3845162) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3845162
• Molecular Formula: C26H32N4O4S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.19
• IUPAC Name: 5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(N2CCN(CCO)CC2)c2ccccc21
• InChI: InChI=1S/C26H32N4O4S2/c1-2-29-21-8-4-3-7-19(21)23(28-11-9-27(10-12-28)13-14-31)20(24(29)32)16-22-25(33)30(26(35)36-22)17-18-6-5-15-34-18/h3-4,7-8,16,18,31H,2,5-6,9-15,17H2,1H3
• InChIKey: NQFYTTMBQOUDBS-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3845162) is 5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1c(=O)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(N2CCN(CCO)CC2)c2ccccc21.

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

The InChIKey is NQFYTTMBQOUDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-2-29-21-8-4-3-7-19(21)23(28-11-9-27(10-12-28)13-14-31)20(24(29)32)16-22-25(33)30(26(35)36-22)17-18-6-5-15-34-18/h3-4,7-8,16,18,31H,2,5-6,9-15,17H2,1H3.

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

5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 528.70 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3845162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).