(5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H13ClN2O2S3 — CID 17101170

About (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17101170) has the molecular formula C20H13ClN2O2S3 and a molecular weight of 444.99 g/mol. Its IUPAC name is (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 17101170
• Molecular Formula: C20H13ClN2O2S3
• Molecular Weight: 444.99 g/mol
• Exact Mass: 443.98
• IUPAC Name: (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3/SC(=S)NC3=O)cc2c1
• InChI: InChI=1S/C20H13ClN2O2S3/c1-25-14-4-7-16-11(9-14)8-12(10-17-18(24)23-20(26)28-17)19(22-16)27-15-5-2-13(21)3-6-15/h2-10H,1H3,(H,23,24,26)/b17-10+
• InChIKey: ZULXOHAWSSQVKL-LICLKQGHSA-N
• XLogP: 5.54
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.99
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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 (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17101170) is (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3/SC(=S)NC3=O)cc2c1.

What is the InChIKey of (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZULXOHAWSSQVKL-LICLKQGHSA-N. The full InChI is InChI=1S/C20H13ClN2O2S3/c1-25-14-4-7-16-11(9-14)8-12(10-17-18(24)23-20(26)28-17)19(22-16)27-15-5-2-13(21)3-6-15/h2-10H,1H3,(H,23,24,26)/b17-10+.

What are the key properties of (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.99 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17101170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).