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

C23H16ClNO5S — CID 108587989

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587989) has the molecular formula C23H16ClNO5S and a molecular weight of 453.90 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108587989
• Molecular Formula: C23H16ClNO5S
• Molecular Weight: 453.90 g/mol
• Exact Mass: 453.04
• IUPAC Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2cccs2)cc1Cl
• InChI: InChI=1S/C23H16ClNO5S/c1-12-4-6-14(10-15(12)24)25-20(18-3-2-8-31-18)19(22(27)23(25)28)21(26)13-5-7-16-17(9-13)30-11-29-16/h2-10,20,26H,11H2,1H3/b21-19-
• InChIKey: MFPPUWQYSJLLJN-VZCXRCSSSA-N
• XLogP: 5.06
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.90
LogP ≤ 5	5.06
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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587989) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2cccs2)cc1Cl.

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

The InChIKey is MFPPUWQYSJLLJN-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H16ClNO5S/c1-12-4-6-14(10-15(12)24)25-20(18-3-2-8-31-18)19(22(27)23(25)28)21(26)13-5-7-16-17(9-13)30-11-29-16/h2-10,20,26H,11H2,1H3/b21-19-.

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 453.90 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).