(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H27N3OS2 — CID 23473520

About (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473520) has the molecular formula C27H27N3OS2 and a molecular weight of 473.67 g/mol. Its IUPAC name is (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473520
• Molecular Formula: C27H27N3OS2
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.16
• IUPAC Name: (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccc2cc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CCCCC3)nc12
• InChI: InChI=1S/C27H27N3OS2/c1-19-9-8-12-21-17-22(25(28-24(19)21)29-14-6-3-7-15-29)18-23-26(31)30(27(32)33-23)16-13-20-10-4-2-5-11-20/h2,4-5,8-12,17-18H,3,6-7,13-16H2,1H3/b23-18-
• InChIKey: LCAGOCVXPGTSLR-NKFKGCMQSA-N
• XLogP: 5.98
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473520) is (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc2cc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CCCCC3)nc12.

What is the InChIKey of (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LCAGOCVXPGTSLR-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H27N3OS2/c1-19-9-8-12-21-17-22(25(28-24(19)21)29-14-6-3-7-15-29)18-23-26(31)30(27(32)33-23)16-13-20-10-4-2-5-11-20/h2,4-5,8-12,17-18H,3,6-7,13-16H2,1H3/b23-18-.

What are the key properties of (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.67 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).