(5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H17N3O7S — CID 126027731

About (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126027731) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126027731
• Molecular Formula: C20H17N3O7S
• Molecular Weight: 443.44 g/mol
• Exact Mass: 443.08
• IUPAC Name: (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C20H17N3O7S/c1-3-12(2)21-19(24)18(31-20(21)25)10-13-4-7-15(8-5-13)30-17-9-6-14(22(26)27)11-16(17)23(28)29/h4-12H,3H2,1-2H3/b18-10+/t12-/m1/s1
• InChIKey: YICKYYYJNULQKI-SGEFVQMOSA-N
• XLogP: 5.13
• TPSA: 132.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.44
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126027731) is (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O.

What is the InChIKey of (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YICKYYYJNULQKI-SGEFVQMOSA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-3-12(2)21-19(24)18(31-20(21)25)10-13-4-7-15(8-5-13)30-17-9-6-14(22(26)27)11-16(17)23(28)29/h4-12H,3H2,1-2H3/b18-10+/t12-/m1/s1.

What are the key properties of (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 443.44 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126027731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).