(5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H17NOS2 — CID 89491435

About (5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491435) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89491435
• Molecular Formula: C17H17NOS2
• Molecular Weight: 315.46 g/mol
• Exact Mass: 315.08
• IUPAC Name: (5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccccc2)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C17H17NOS2/c19-16-15(10-11-4-2-1-3-5-11)21-17(20)18(16)14-9-12-6-7-13(14)8-12/h1-5,10,12-14H,6-9H2/b15-10-
• InChIKey: PCGYPPDLQPLIIU-GDNBJRDFSA-N
• XLogP: 4.08
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491435) is (5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2)SC(=S)N1C1CC2CCC1C2.

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

The InChIKey is PCGYPPDLQPLIIU-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H17NOS2/c19-16-15(10-11-4-2-1-3-5-11)21-17(20)18(16)14-9-12-6-7-13(14)8-12/h1-5,10,12-14H,6-9H2/b15-10-.

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

(5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 315.46 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).