(5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H21I2NO3S — CID 126143915

About (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126143915) has the molecular formula C20H21I2NO3S and a molecular weight of 609.27 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126143915
• Molecular Formula: C20H21I2NO3S
• Molecular Weight: 609.27 g/mol
• Exact Mass: 608.93
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1I
• InChI: InChI=1S/C20H21I2NO3S/c1-2-8-26-18-15(21)9-14(10-16(18)22)11-17-19(24)23(20(25)27-17)12-13-6-4-3-5-7-13/h2,9-11,13H,1,3-8,12H2/b17-11+
• InChIKey: XIUSBKMNXQKHSN-GZTJUZNOSA-N
• XLogP: 6.08
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.27
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126143915) is (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1I.

What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is XIUSBKMNXQKHSN-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H21I2NO3S/c1-2-8-26-18-15(21)9-14(10-16(18)22)11-17-19(24)23(20(25)27-17)12-13-6-4-3-5-7-13/h2,9-11,13H,1,3-8,12H2/b17-11+.

What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 609.27 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126143915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).