3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

C22H18F3NO4S2 — CID 24774988

About 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 24774988) has the molecular formula C22H18F3NO4S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 24774988
• Molecular Formula: C22H18F3NO4S2
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.06
• IUPAC Name: 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCCC(N2C(=O)/C(=C\c3ccc(-c4ccc(C(F)(F)F)cc4)o3)SC2=S)C1
• InChI: InChI=1S/C22H18F3NO4S2/c23-22(24,25)14-6-4-12(5-7-14)17-9-8-16(30-17)11-18-19(27)26(21(31)32-18)15-3-1-2-13(10-15)20(28)29/h4-9,11,13,15H,1-3,10H2,(H,28,29)/b18-11+
• InChIKey: DJMPOWJNDZJEGT-WOJGMQOQSA-N
• XLogP: 5.81
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	5.81
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 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 24774988) is 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(N2C(=O)/C(=C\c3ccc(-c4ccc(C(F)(F)F)cc4)o3)SC2=S)C1.

What is the InChIKey of 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is DJMPOWJNDZJEGT-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H18F3NO4S2/c23-22(24,25)14-6-4-12(5-7-14)17-9-8-16(30-17)11-18-19(27)26(21(31)32-18)15-3-1-2-13(10-15)20(28)29/h4-9,11,13,15H,1-3,10H2,(H,28,29)/b18-11+.

What are the key properties of 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 481.52 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24774988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).