(5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H16ClNO5S — CID 88888202

About (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 88888202) has the molecular formula C23H16ClNO5S and a molecular weight of 453.90 g/mol. Its IUPAC name is (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 88888202
• Molecular Formula: C23H16ClNO5S
• Molecular Weight: 453.90 g/mol
• Exact Mass: 453.04
• IUPAC Name: (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)cc1
• InChI: InChI=1S/C23H16ClNO5S/c1-13-2-4-14(5-3-13)18-7-6-16(30-18)9-21-22(26)25(23(27)31-21)11-15-8-19-20(10-17(15)24)29-12-28-19/h2-10H,11-12H2,1H3/b21-9-
• InChIKey: YKXXYYLTRMUQPR-NKVSQWTQSA-N
• XLogP: 5.87
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.90
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 88888202) is (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)cc1.

What is the InChIKey of (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

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

What are the key properties of (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 453.90 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88888202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).