2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

C24H16FN3O6S — CID 136501058

About 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 136501058) has the molecular formula C24H16FN3O6S and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
• PubChem CID: 136501058
• Molecular Formula: C24H16FN3O6S
• Molecular Weight: 493.47 g/mol
• Exact Mass: 493.07
• IUPAC Name: 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(/N=C2\NC(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cc4F)cc3)S2)cc1
• InChI: InChI=1S/C24H16FN3O6S/c25-19-13-17(28(32)33)7-10-20(19)34-18-8-3-14(4-9-18)11-21-23(31)27-24(35-21)26-16-5-1-15(2-6-16)12-22(29)30/h1-11,13H,12H2,(H,29,30)(H,26,27,31)
• InChIKey: QBSSWOFWSKWASH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 131.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 136501058) is 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is O=C(O)Cc1ccc(/N=C2\NC(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cc4F)cc3)S2)cc1.

What is the InChIKey of 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?

The InChIKey is QBSSWOFWSKWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O6S/c25-19-13-17(28(32)33)7-10-20(19)34-18-8-3-14(4-9-18)11-21-23(31)27-24(35-21)26-16-5-1-15(2-6-16)12-22(29)30/h1-11,13H,12H2,(H,29,30)(H,26,27,31).

What are the key properties of 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?

2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 493.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 136501058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).