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

C25H19NO4S — CID 108662354

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

(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662354) has the molecular formula C25H19NO4S and a molecular weight of 429.50 g/mol. Its IUPAC name is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108662354
• Molecular Formula: C25H19NO4S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.10
• IUPAC Name: (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccsc1C1/C(=C(/O)c2ccc3ccccc3c2)C(=O)C(=O)N1Cc1ccco1
• InChI: InChI=1S/C25H19NO4S/c1-15-10-12-31-24(15)21-20(23(28)25(29)26(21)14-19-7-4-11-30-19)22(27)18-9-8-16-5-2-3-6-17(16)13-18/h2-13,21,27H,14H2,1H3/b22-20-
• InChIKey: KBRVOEBRRWIOPV-XDOYNYLZSA-N
• XLogP: 5.42
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662354) is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2ccc3ccccc3c2)C(=O)C(=O)N1Cc1ccco1.

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

The InChIKey is KBRVOEBRRWIOPV-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H19NO4S/c1-15-10-12-31-24(15)21-20(23(28)25(29)26(21)14-19-7-4-11-30-19)22(27)18-9-8-16-5-2-3-6-17(16)13-18/h2-13,21,27H,14H2,1H3/b22-20-.

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

(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 429.50 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).