(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C21H19BrINO4S — CID 126028915

About (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126028915) has the molecular formula C21H19BrINO4S and a molecular weight of 588.26 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126028915
• Molecular Formula: C21H19BrINO4S
• Molecular Weight: 588.26 g/mol
• Exact Mass: 586.93
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(I)cc1
• InChI: InChI=1S/C21H19BrINO4S/c1-12(2)24-20(25)18(29-21(24)26)10-14-8-16(22)19(17(9-14)27-3)28-11-13-4-6-15(23)7-5-13/h4-10,12H,11H2,1-3H3/b18-10+
• InChIKey: KJDPHGHXFPTVFQ-VCHYOVAHSA-N
• XLogP: 6.09
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.26
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126028915) is (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(I)cc1.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The InChIKey is KJDPHGHXFPTVFQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19BrINO4S/c1-12(2)24-20(25)18(29-21(24)26)10-14-8-16(22)19(17(9-14)27-3)28-11-13-4-6-15(23)7-5-13/h4-10,12H,11H2,1-3H3/b18-10+.

What are the key properties of (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 588.26 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126028915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).