(5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H26FN3OS2 — CID 23473643

About (5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473643) has the molecular formula C27H26FN3OS2 and a molecular weight of 491.66 g/mol. Its IUPAC name is (5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473643
• Molecular Formula: C27H26FN3OS2
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.15
• IUPAC Name: (5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccc2cc(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(N3CCC(C)CC3)nc12
• InChI: InChI=1S/C27H26FN3OS2/c1-17-10-12-30(13-11-17)25-21(14-20-5-3-4-18(2)24(20)29-25)15-23-26(32)31(27(33)34-23)16-19-6-8-22(28)9-7-19/h3-9,14-15,17H,10-13,16H2,1-2H3/b23-15-
• InChIKey: OPCJUBGPYIUEMV-HAHDFKILSA-N
• XLogP: 6.32
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	6.32
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-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473643) is (5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc2cc(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(N3CCC(C)CC3)nc12.

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

The InChIKey is OPCJUBGPYIUEMV-HAHDFKILSA-N. The full InChI is InChI=1S/C27H26FN3OS2/c1-17-10-12-30(13-11-17)25-21(14-20-5-3-4-18(2)24(20)29-25)15-23-26(32)31(27(33)34-23)16-19-6-8-22(28)9-7-19/h3-9,14-15,17H,10-13,16H2,1-2H3/b23-15-.

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

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.66 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).