(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C15H11NO5S — CID 1315177

About (5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1315177) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is (5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 1315177
• Molecular Formula: C15H11NO5S
• Molecular Weight: 317.32 g/mol
• Exact Mass: 317.04
• IUPAC Name: (5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
• SMILES: C#CCN1C(=O)S/C(=C/c2cc3c(cc2OC)OCO3)C1=O
• InChI: InChI=1S/C15H11NO5S/c1-3-4-16-14(17)13(22-15(16)18)6-9-5-11-12(21-8-20-11)7-10(9)19-2/h1,5-7H,4,8H2,2H3/b13-6+
• InChIKey: MCUCGBQBCMJMHN-AWNIVKPZSA-N
• XLogP: 2.09
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.32
LogP ≤ 5	2.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1315177) is (5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C/c2cc3c(cc2OC)OCO3)C1=O.

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

The InChIKey is MCUCGBQBCMJMHN-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-3-4-16-14(17)13(22-15(16)18)6-9-5-11-12(21-8-20-11)7-10(9)19-2/h1,5-7H,4,8H2,2H3/b13-6+.

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

(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 317.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1315177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).