(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C25H18ClNO5S — CID 124640691

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

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124640691) has the molecular formula C25H18ClNO5S and a molecular weight of 479.94 g/mol. Its IUPAC name is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124640691
• Molecular Formula: C25H18ClNO5S
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.06
• IUPAC Name: (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C25H18ClNO5S/c26-20-12-22-21(31-15-32-22)11-18(20)13-27-24(28)23(33-25(27)29)10-17-7-4-8-19(9-17)30-14-16-5-2-1-3-6-16/h1-12H,13-15H2/b23-10+
• InChIKey: KJJGTNGEJRYWAT-AUEPDCJTSA-N
• XLogP: 5.88
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	5.88
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 (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124640691) is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2.

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

The InChIKey is KJJGTNGEJRYWAT-AUEPDCJTSA-N. The full InChI is InChI=1S/C25H18ClNO5S/c26-20-12-22-21(31-15-32-22)11-18(20)13-27-24(28)23(33-25(27)29)10-17-7-4-8-19(9-17)30-14-16-5-2-1-3-6-16/h1-12H,13-15H2/b23-10+.

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

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 479.94 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124640691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).