3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C24H26N2O4S — CID 6208636

About 3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6208636) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 6208636
• Molecular Formula: C24H26N2O4S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.16
• IUPAC Name: 3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(C)c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1C(C)C
• InChI: InChI=1S/C24H26N2O4S/c1-6-30-20-10-15(4)17(12-19(20)14(2)3)13-21-22(27)26(5)24(31-21)25-18-9-7-8-16(11-18)23(28)29/h7-14H,6H2,1-5H3,(H,28,29)/b21-13-,25-24+
• InChIKey: JYUONDOWBGLLEH-CQJVDGAYSA-N
• XLogP: 5.45
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.45
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)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6208636) is 3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(C)c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1C(C)C.

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

The InChIKey is JYUONDOWBGLLEH-CQJVDGAYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-6-30-20-10-15(4)17(12-19(20)14(2)3)13-21-22(27)26(5)24(31-21)25-18-9-7-8-16(11-18)23(28)29/h7-14H,6H2,1-5H3,(H,28,29)/b21-13-,25-24+.

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

3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6208636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).