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

C27H26N2O4S — CID 126068653

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

3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126068653) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126068653
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: 3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(CC)C1=O
• InChI: InChI=1S/C27H26N2O4S/c1-3-5-15-33-23-14-13-18-9-6-7-12-21(18)22(23)17-24-25(30)29(4-2)27(34-24)28-20-11-8-10-19(16-20)26(31)32/h6-14,16-17H,3-5,15H2,1-2H3,(H,31,32)/b24-17+,28-27-
• InChIKey: QYYRDNRPWDVPRM-BDOZFWBASA-N
• XLogP: 6.34
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126068653) is 3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(CC)C1=O.

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

The InChIKey is QYYRDNRPWDVPRM-BDOZFWBASA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-3-5-15-33-23-14-13-18-9-6-7-12-21(18)22(23)17-24-25(30)29(4-2)27(34-24)28-20-11-8-10-19(16-20)26(31)32/h6-14,16-17H,3-5,15H2,1-2H3,(H,31,32)/b24-17+,28-27-.

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

3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 474.58 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126068653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).