(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-piperidin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H37ClN2OS3 — CID 89491508

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-piperidin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-piperidin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491508) has the molecular formula C31H37ClN2OS3 and a molecular weight of 585.30 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-piperidin-1-ylpentyl)thiophen-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)-4-(5-piperidin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89491508
• Molecular Formula: C31H37ClN2OS3
• Molecular Weight: 585.30 g/mol
• Exact Mass: 584.18
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-piperidin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(CCCCCN3CCCCC3)c(-c3ccc(Cl)cc3)s2)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C31H37ClN2OS3/c32-25-12-10-22(11-13-25)29-24(7-3-1-4-14-33-15-5-2-6-16-33)19-26(37-29)20-28-30(35)34(31(36)38-28)27-18-21-8-9-23(27)17-21/h10-13,19-21,23,27H,1-9,14-18H2/b28-20-
• InChIKey: JTPYABARYJZXRT-RRAHZORUSA-N
• XLogP: 8.66
• TPSA: 23.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.30
LogP ≤ 5	8.66
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)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-piperidin-1-ylpentyl)thiophen-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)-4-(5-piperidin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491508) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-piperidin-1-ylpentyl)thiophen-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)-4-(5-piperidin-1-ylpentyl)thiophen-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)-4-(5-piperidin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(CCCCCN3CCCCC3)c(-c3ccc(Cl)cc3)s2)SC(=S)N1C1CC2CCC1C2.

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

The InChIKey is JTPYABARYJZXRT-RRAHZORUSA-N. The full InChI is InChI=1S/C31H37ClN2OS3/c32-25-12-10-22(11-13-25)29-24(7-3-1-4-14-33-15-5-2-6-16-33)19-26(37-29)20-28-30(35)34(31(36)38-28)27-18-21-8-9-23(27)17-21/h10-13,19-21,23,27H,1-9,14-18H2/b28-20-.

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

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-piperidin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 585.30 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-piperidin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).