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

C24H23NO4S2 — CID 108661352

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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108661352) has the molecular formula C24H23NO4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108661352
• Molecular Formula: C24H23NO4S2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.11
• IUPAC Name: (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2sccc2C)c1
• InChI: InChI=1S/C24H23NO4S2/c1-3-10-29-17-7-4-6-16(13-17)21(26)19-20(23-15(2)9-12-31-23)25(24(28)22(19)27)14-18-8-5-11-30-18/h4-9,11-13,20,26H,3,10,14H2,1-2H3/b21-19-
• InChIKey: PYGJDRMDWAVYFR-VZCXRCSSSA-N
• XLogP: 5.53
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108661352) is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2sccc2C)c1.

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

The InChIKey is PYGJDRMDWAVYFR-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H23NO4S2/c1-3-10-29-17-7-4-6-16(13-17)21(26)19-20(23-15(2)9-12-31-23)25(24(28)22(19)27)14-18-8-5-11-30-18/h4-9,11-13,20,26H,3,10,14H2,1-2H3/b21-19-.

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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 453.59 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).