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

C27H21NO3S — CID 108618297

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

(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108618297) has the molecular formula C27H21NO3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108618297
• Molecular Formula: C27H21NO3S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.12
• IUPAC Name: (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2cccs2)c1
• InChI: InChI=1S/C27H21NO3S/c1-17-6-4-9-20(14-17)24-23(26(30)27(31)28(24)16-22-10-5-13-32-22)25(29)21-12-11-18-7-2-3-8-19(18)15-21/h2-15,24,29H,16H2,1H3/b25-23-
• InChIKey: WXKHYFYNMBVQPM-BZZOAKBMSA-N
• XLogP: 5.83
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.83
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)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108618297) is (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2cccs2)c1.

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

The InChIKey is WXKHYFYNMBVQPM-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H21NO3S/c1-17-6-4-9-20(14-17)24-23(26(30)27(31)28(24)16-22-10-5-13-32-22)25(29)21-12-11-18-7-2-3-8-19(18)15-21/h2-15,24,29H,16H2,1H3/b25-23-.

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

(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 439.54 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).