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

C22H22N2O4S — CID 18846631

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

3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846631) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 18846631
• Molecular Formula: C22H22N2O4S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.13
• IUPAC Name: 3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: Cc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)o1
• InChI: InChI=1S/C22H22N2O4S/c1-14-10-11-18(28-14)13-19-20(25)24(17-8-3-2-4-9-17)22(29-19)23-16-7-5-6-15(12-16)21(26)27/h5-7,10-13,17H,2-4,8-9H2,1H3,(H,26,27)/b19-13+,23-22-
• InChIKey: LNEXCXVCMDNMGN-NMSSZPRHSA-N
• XLogP: 5.22
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	5.22
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)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846631) is 3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)o1.

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

The InChIKey is LNEXCXVCMDNMGN-NMSSZPRHSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-10-11-18(28-14)13-19-20(25)24(17-8-3-2-4-9-17)22(29-19)23-16-7-5-6-15(12-16)21(26)27/h5-7,10-13,17H,2-4,8-9H2,1H3,(H,26,27)/b19-13+,23-22-.

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

3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 410.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).