(5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H31N3OS2 — CID 23473656

About (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473656) has the molecular formula C25H31N3OS2 and a molecular weight of 453.68 g/mol. Its IUPAC name is (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473656
• Molecular Formula: C25H31N3OS2
• Molecular Weight: 453.68 g/mol
• Exact Mass: 453.19
• IUPAC Name: (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S
• InChI: InChI=1S/C25H31N3OS2/c1-4-5-6-11-28-24(29)22(31-25(28)30)16-20-15-19-14-18(3)7-8-21(19)26-23(20)27-12-9-17(2)10-13-27/h7-8,14-17H,4-6,9-13H2,1-3H3/b22-16-
• InChIKey: GEGSNXICCYBIFI-JWGURIENSA-N
• XLogP: 6.17
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.68
LogP ≤ 5	6.17
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': 'Aliphatic_long_chain', '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-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473656) is (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S.

What is the InChIKey of (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GEGSNXICCYBIFI-JWGURIENSA-N. The full InChI is InChI=1S/C25H31N3OS2/c1-4-5-6-11-28-24(29)22(31-25(28)30)16-20-15-19-14-18(3)7-8-21(19)26-23(20)27-12-9-17(2)10-13-27/h7-8,14-17H,4-6,9-13H2,1-3H3/b22-16-.

What are the key properties of (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.68 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).