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

C20H16ClNO4S — CID 126139874

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

(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126139874) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126139874
• Molecular Formula: C20H16ClNO4S
• Molecular Weight: 401.87 g/mol
• Exact Mass: 401.05
• IUPAC Name: (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)N1CCCc1ccccc1
• InChI: InChI=1S/C20H16ClNO4S/c21-15-11-17-16(25-12-26-17)9-14(15)10-18-19(23)22(20(24)27-18)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2/b18-10+
• InChIKey: MKAJDJHXZZVLCJ-VCHYOVAHSA-N
• XLogP: 4.74
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.87
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126139874) is (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)N1CCCc1ccccc1.

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

The InChIKey is MKAJDJHXZZVLCJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c21-15-11-17-16(25-12-26-17)9-14(15)10-18-19(23)22(20(24)27-18)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2/b18-10+.

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

(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 401.87 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126139874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).