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

C26H28ClNO2S3 — CID 89491605

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-hydroxypentyl)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-hydroxypentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491605) has the molecular formula C26H28ClNO2S3 and a molecular weight of 518.17 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-hydroxypentyl)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-hydroxypentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89491605
• Molecular Formula: C26H28ClNO2S3
• Molecular Weight: 518.17 g/mol
• Exact Mass: 517.10
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-hydroxypentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(CCCCCO)c(-c3ccc(Cl)cc3)s2)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C26H28ClNO2S3/c27-20-9-7-17(8-10-20)24-19(4-2-1-3-11-29)14-21(32-24)15-23-25(30)28(26(31)33-23)22-13-16-5-6-18(22)12-16/h7-10,14-16,18,22,29H,1-6,11-13H2/b23-15-
• InChIKey: PFCYXQHYOMSPIQ-HAHDFKILSA-N
• XLogP: 7.16
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.17
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
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-hydroxypentyl)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-hydroxypentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491605) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-hydroxypentyl)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-hydroxypentyl)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-hydroxypentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(CCCCCO)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-hydroxypentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PFCYXQHYOMSPIQ-HAHDFKILSA-N. The full InChI is InChI=1S/C26H28ClNO2S3/c27-20-9-7-17(8-10-20)24-19(4-2-1-3-11-29)14-21(32-24)15-23-25(30)28(26(31)33-23)22-13-16-5-6-18(22)12-16/h7-10,14-16,18,22,29H,1-6,11-13H2/b23-15-.

What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-4-(5-hydroxypentyl)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-hydroxypentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 518.17 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 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-hydroxypentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).