(5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C29H31N3OS2 — CID 23473754

About (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473754) has the molecular formula C29H31N3OS2 and a molecular weight of 501.72 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473754
• Molecular Formula: C29H31N3OS2
• Molecular Weight: 501.72 g/mol
• Exact Mass: 501.19
• IUPAC Name: (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(C)N1C(=O)/C(=C/c2cc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C29H31N3OS2/c1-3-20(2)32-28(33)26(35-29(32)34)19-24-18-23-11-7-8-12-25(23)30-27(24)31-15-13-22(14-16-31)17-21-9-5-4-6-10-21/h4-12,18-20,22H,3,13-17H2,1-2H3/b26-19-
• InChIKey: DTCZSAIKBODXHK-XHPQRKPJSA-N
• XLogP: 6.69
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.72
LogP ≤ 5	6.69
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-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473754) is (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)N1C(=O)/C(=C/c2cc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is DTCZSAIKBODXHK-XHPQRKPJSA-N. The full InChI is InChI=1S/C29H31N3OS2/c1-3-20(2)32-28(33)26(35-29(32)34)19-24-18-23-11-7-8-12-25(23)30-27(24)31-15-13-22(14-16-31)17-21-9-5-4-6-10-21/h4-12,18-20,22H,3,13-17H2,1-2H3/b26-19-.

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

(5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 501.72 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).