3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C24H24N2O4S — CID 18846596

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

3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846596) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 18846596
• Molecular Formula: C24H24N2O4S
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.15
• IUPAC Name: 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C24H24N2O4S/c1-30-20-12-10-16(11-13-20)14-21-22(27)26(19-8-3-2-4-9-19)24(31-21)25-18-7-5-6-17(15-18)23(28)29/h5-7,10-15,19H,2-4,8-9H2,1H3,(H,28,29)/b21-14-,25-24-
• InChIKey: ZJXBPXHWRZWRCP-TUIQHYKLSA-N
• XLogP: 5.33
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	5.33
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-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846596) is 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)cc1.

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

The InChIKey is ZJXBPXHWRZWRCP-TUIQHYKLSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-30-20-12-10-16(11-13-20)14-21-22(27)26(19-8-3-2-4-9-19)24(31-21)25-18-7-5-6-17(15-18)23(28)29/h5-7,10-15,19H,2-4,8-9H2,1H3,(H,28,29)/b21-14-,25-24-.

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

3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 436.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).