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

C27H27N3OS2 — CID 23473514

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

(5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473514) has the molecular formula C27H27N3OS2 and a molecular weight of 473.67 g/mol. Its IUPAC name is (5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473514
• Molecular Formula: C27H27N3OS2
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.16
• IUPAC Name: (5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CN2C(=O)/C(=C/c3cc4cccc(C)c4nc3N3CCCCC3)SC2=S)cc1
• InChI: InChI=1S/C27H27N3OS2/c1-18-9-11-20(12-10-18)17-30-26(31)23(33-27(30)32)16-22-15-21-8-6-7-19(2)24(21)28-25(22)29-13-4-3-5-14-29/h6-12,15-16H,3-5,13-14,17H2,1-2H3/b23-16-
• InChIKey: PCMYGNRNUXNRRU-KQWNVCNZSA-N
• XLogP: 6.24
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	6.24
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)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473514) is (5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(CN2C(=O)/C(=C/c3cc4cccc(C)c4nc3N3CCCCC3)SC2=S)cc1.

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

The InChIKey is PCMYGNRNUXNRRU-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H27N3OS2/c1-18-9-11-20(12-10-18)17-30-26(31)23(33-27(30)32)16-22-15-21-8-6-7-19(2)24(21)28-25(22)29-13-4-3-5-14-29/h6-12,15-16H,3-5,13-14,17H2,1-2H3/b23-16-.

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

(5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.67 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).