(5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H18I2N2O5S — CID 126067229

About (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126067229) has the molecular formula C21H18I2N2O5S and a molecular weight of 664.26 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126067229
• Molecular Formula: C21H18I2N2O5S
• Molecular Weight: 664.26 g/mol
• Exact Mass: 663.90
• IUPAC Name: (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCN1C(=O)S/C(=C\c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O
• InChI: InChI=1S/C21H18I2N2O5S/c1-2-3-7-24-20(26)18(31-21(24)27)11-14-9-16(22)19(17(23)10-14)30-12-13-5-4-6-15(8-13)25(28)29/h4-6,8-11H,2-3,7,12H2,1H3/b18-11-
• InChIKey: YOPWCYMXLLLLEX-WQRHYEAKSA-N
• XLogP: 6.22
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.26
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126067229) is (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O.

What is the InChIKey of (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YOPWCYMXLLLLEX-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18I2N2O5S/c1-2-3-7-24-20(26)18(31-21(24)27)11-14-9-16(22)19(17(23)10-14)30-12-13-5-4-6-15(8-13)25(28)29/h4-6,8-11H,2-3,7,12H2,1H3/b18-11-.

What are the key properties of (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 664.26 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126067229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).