(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H33Cl2N3O2S2 — CID 89493188

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89493188) has the molecular formula C29H33Cl2N3O2S2 and a molecular weight of 590.64 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89493188
• Molecular Formula: C29H33Cl2N3O2S2
• Molecular Weight: 590.64 g/mol
• Exact Mass: 589.14
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2oc(-c3ccc(Cl)cc3)cc2CCCCN2CCN(Cl)CC2)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C29H33Cl2N3O2S2/c30-23-8-6-20(7-9-23)25-17-22(3-1-2-10-32-11-13-33(31)14-12-32)26(36-25)18-27-28(35)34(29(37)38-27)24-16-19-4-5-21(24)15-19/h6-9,17-19,21,24H,1-5,10-16H2/b27-18-
• InChIKey: GBJUNPRCVOMDLS-IMRQLAEWSA-N
• XLogP: 7.08
• TPSA: 39.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	7.08
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-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89493188) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2oc(-c3ccc(Cl)cc3)cc2CCCCN2CCN(Cl)CC2)SC(=S)N1C1CC2CCC1C2.

What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GBJUNPRCVOMDLS-IMRQLAEWSA-N. The full InChI is InChI=1S/C29H33Cl2N3O2S2/c30-23-8-6-20(7-9-23)25-17-22(3-1-2-10-32-11-13-33(31)14-12-32)26(36-25)18-27-28(35)34(29(37)38-27)24-16-19-4-5-21(24)15-19/h6-9,17-19,21,24H,1-5,10-16H2/b27-18-.

What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 590.64 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-[4-(4-chloropiperazin-1-yl)butyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89493188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).