5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H27N3O2S3 — CID 3849388

About 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3849388) has the molecular formula C27H27N3O2S3 and a molecular weight of 521.73 g/mol. Its IUPAC name is 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3849388
• Molecular Formula: C27H27N3O2S3
• Molecular Weight: 521.73 g/mol
• Exact Mass: 521.13
• IUPAC Name: 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)c(C=C2SC(=S)N(CCc3ccccc3)C2=O)c(N2CCSCC2)c2ccccc21
• InChI: InChI=1S/C27H27N3O2S3/c1-2-29-22-11-7-6-10-20(22)24(28-14-16-34-17-15-28)21(25(29)31)18-23-26(32)30(27(33)35-23)13-12-19-8-4-3-5-9-19/h3-11,18H,2,12-17H2,1H3
• InChIKey: RYOWPUVJJSSBNN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 45.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.73
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3849388) is 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1c(=O)c(C=C2SC(=S)N(CCc3ccccc3)C2=O)c(N2CCSCC2)c2ccccc21.

What is the InChIKey of 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RYOWPUVJJSSBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S3/c1-2-29-22-11-7-6-10-20(22)24(28-14-16-34-17-15-28)21(25(29)31)18-23-26(32)30(27(33)35-23)13-12-19-8-4-3-5-9-19/h3-11,18H,2,12-17H2,1H3.

What are the key properties of 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 521.73 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3849388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).