2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

C29H21N3O6S — CID 136614305

About 2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 136614305) has the molecular formula C29H21N3O6S and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
• PubChem CID: 136614305
• Molecular Formula: C29H21N3O6S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(/N=C2/NC(=O)C(=Cc3cc4ccccc4cc3OCc3ccc([N+](=O)[O-])cc3)S2)cc1
• InChI: InChI=1S/C29H21N3O6S/c33-27(34)13-18-5-9-23(10-6-18)30-29-31-28(35)26(39-29)16-22-14-20-3-1-2-4-21(20)15-25(22)38-17-19-7-11-24(12-8-19)32(36)37/h1-12,14-16H,13,17H2,(H,33,34)(H,30,31,35)
• InChIKey: NVQNOUMMXOAXHU-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 131.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	5.85
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-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 136614305) is 2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is O=C(O)Cc1ccc(/N=C2/NC(=O)C(=Cc3cc4ccccc4cc3OCc3ccc([N+](=O)[O-])cc3)S2)cc1.

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

The InChIKey is NVQNOUMMXOAXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O6S/c33-27(34)13-18-5-9-23(10-6-18)30-29-31-28(35)26(39-29)16-22-14-20-3-1-2-4-21(20)15-25(22)38-17-19-7-11-24(12-8-19)32(36)37/h1-12,14-16H,13,17H2,(H,33,34)(H,30,31,35).

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

2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 539.57 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 136614305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).