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

C25H22N2O4S — CID 126067655

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

3-[[(5E)-3-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126067655) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[[(5E)-3-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-3-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126067655
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: 3-[[(5E)-3-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O
• InChI: InChI=1S/C25H22N2O4S/c1-3-13-31-21-12-11-16-7-4-5-10-19(16)20(21)15-22-23(28)27(2)25(32-22)26-18-9-6-8-17(14-18)24(29)30/h4-12,14-15H,3,13H2,1-2H3,(H,29,30)/b22-15+,26-25-
• InChIKey: YVKKDCZOFVPICP-JUMVDPBBSA-N
• XLogP: 5.56
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.56
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-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-3-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126067655) is 3-[[(5E)-3-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-3-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O.

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

The InChIKey is YVKKDCZOFVPICP-JUMVDPBBSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-3-13-31-21-12-11-16-7-4-5-10-19(16)20(21)15-22-23(28)27(2)25(32-22)26-18-9-6-8-17(14-18)24(29)30/h4-12,14-15H,3,13H2,1-2H3,(H,29,30)/b22-15+,26-25-.

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

3-[[(5E)-3-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 446.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-3-methyl-4-oxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126067655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).