3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C27H23ClN2O4S — CID 18846617

About 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846617) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 18846617
• Molecular Formula: C27H23ClN2O4S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.11
• IUPAC Name: 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: O=C(O)c1cccc(/N=C2\S/C(=C/c3ccc(-c4ccccc4Cl)o3)C(=O)N2C2CCCCC2)c1
• InChI: InChI=1S/C27H23ClN2O4S/c28-22-12-5-4-11-21(22)23-14-13-20(34-23)16-24-25(31)30(19-9-2-1-3-10-19)27(35-24)29-18-8-6-7-17(15-18)26(32)33/h4-8,11-16,19H,1-3,9-10H2,(H,32,33)/b24-16+,29-27-
• InChIKey: ROJSKEZXCRRONG-ZQUZUHTASA-N
• XLogP: 7.23
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846617) is 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(O)c1cccc(/N=C2\S/C(=C/c3ccc(-c4ccccc4Cl)o3)C(=O)N2C2CCCCC2)c1.

What is the InChIKey of 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is ROJSKEZXCRRONG-ZQUZUHTASA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c28-22-12-5-4-11-21(22)23-14-13-20(34-23)16-24-25(31)30(19-9-2-1-3-10-19)27(35-24)29-18-8-6-7-17(15-18)26(32)33/h4-8,11-16,19H,1-3,9-10H2,(H,32,33)/b24-16+,29-27-.

What are the key properties of 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 507.01 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).