(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C33H39Cl2N3O2S2 — CID 89493214

About (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89493214) has the molecular formula C33H39Cl2N3O2S2 and a molecular weight of 644.73 g/mol. Its IUPAC name is (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89493214
• Molecular Formula: C33H39Cl2N3O2S2
• Molecular Weight: 644.73 g/mol
• Exact Mass: 643.19
• IUPAC Name: (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2oc(-c3ccc(Cl)cc3)cc2CCCCCN2CCN(Cl)CC2)SC(=S)N1C1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C33H39Cl2N3O2S2/c34-27-7-5-23(6-8-27)28-19-24(4-2-1-3-9-36-10-12-37(35)13-11-36)29(40-28)20-30-32(39)38(33(41)42-30)31-25-15-21-14-22(17-25)18-26(31)16-21/h5-8,19-22,25-26,31H,1-4,9-18H2/b30-20-
• InChIKey: SLJKERIVFXPYMG-COEJQBHMSA-N
• XLogP: 8.11
• TPSA: 39.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89493214) is (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2oc(-c3ccc(Cl)cc3)cc2CCCCCN2CCN(Cl)CC2)SC(=S)N1C1C2CC3CC(C2)CC1C3.

What is the InChIKey of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SLJKERIVFXPYMG-COEJQBHMSA-N. The full InChI is InChI=1S/C33H39Cl2N3O2S2/c34-27-7-5-23(6-8-27)28-19-24(4-2-1-3-9-36-10-12-37(35)13-11-36)29(40-28)20-30-32(39)38(33(41)42-30)31-25-15-21-14-22(17-25)18-26(31)16-21/h5-8,19-22,25-26,31H,1-4,9-18H2/b30-20-.

What are the key properties of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 644.73 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-[5-(4-chloropiperazin-1-yl)pentyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89493214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).