(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H18ClNO3S — CID 108587535

About (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587535) has the molecular formula C26H18ClNO3S and a molecular weight of 459.95 g/mol. Its IUPAC name is (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108587535
• Molecular Formula: C26H18ClNO3S
• Molecular Weight: 459.95 g/mol
• Exact Mass: 459.07
• IUPAC Name: (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1cccs1
• InChI: InChI=1S/C26H18ClNO3S/c1-15-11-12-17(27)14-20(15)28-23(21-10-5-13-32-21)22(25(30)26(28)31)24(29)19-9-4-7-16-6-2-3-8-18(16)19/h2-14,23,29H,1H3/b24-22-
• InChIKey: OBPHPUXMVJTNFX-GYHWCHFESA-N
• XLogP: 6.49
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587535) is (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1cccs1.

What is the InChIKey of (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is OBPHPUXMVJTNFX-GYHWCHFESA-N. The full InChI is InChI=1S/C26H18ClNO3S/c1-15-11-12-17(27)14-20(15)28-23(21-10-5-13-32-21)22(25(30)26(28)31)24(29)19-9-4-7-16-6-2-3-8-18(16)19/h2-14,23,29H,1H3/b24-22-.

What are the key properties of (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 459.95 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).