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

C24H24ClNO2S3 — CID 89491572

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

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491572) has the molecular formula C24H24ClNO2S3 and a molecular weight of 490.12 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)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)-3-(3-hydroxypropyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89491572
• Molecular Formula: C24H24ClNO2S3
• Molecular Weight: 490.12 g/mol
• Exact Mass: 489.07
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2sc(-c3ccc(Cl)cc3)cc2CCCO)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C24H24ClNO2S3/c25-18-7-5-15(6-8-18)20-12-17(2-1-9-27)21(30-20)13-22-23(28)26(24(29)31-22)19-11-14-3-4-16(19)10-14/h5-8,12-14,16,19,27H,1-4,9-11H2/b22-13-
• InChIKey: BMQMGHGZQJVUHS-XKZIYDEJSA-N
• XLogP: 6.38
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.12
LogP ≤ 5	6.38
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': '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)-3-(3-hydroxypropyl)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)-3-(3-hydroxypropyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491572) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)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)-3-(3-hydroxypropyl)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)-3-(3-hydroxypropyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2sc(-c3ccc(Cl)cc3)cc2CCCO)SC(=S)N1C1CC2CCC1C2.

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

The InChIKey is BMQMGHGZQJVUHS-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H24ClNO2S3/c25-18-7-5-15(6-8-18)20-12-17(2-1-9-27)21(30-20)13-22-23(28)26(24(29)31-22)19-11-14-3-4-16(19)10-14/h5-8,12-14,16,19,27H,1-4,9-11H2/b22-13-.

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

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.12 g/mol, XLogP of 6.38, 6 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)-3-(3-hydroxypropyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).