(5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H13BrINO4S — CID 124667480

About (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667480) has the molecular formula C18H13BrINO4S and a molecular weight of 546.18 g/mol. Its IUPAC name is (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667480
• Molecular Formula: C18H13BrINO4S
• Molecular Weight: 546.18 g/mol
• Exact Mass: 544.88
• IUPAC Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(I)c1O
• InChI: InChI=1S/C18H13BrINO4S/c1-25-14-7-10(6-13(20)16(14)22)8-15-17(23)21(18(24)26-15)9-11-4-2-3-5-12(11)19/h2-8,22H,9H2,1H3/b15-8+
• InChIKey: GMDXLNIRDIJMOM-OVCLIPMQSA-N
• XLogP: 5.00
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.18
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
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)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667480) is (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(I)c1O.

What is the InChIKey of (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is GMDXLNIRDIJMOM-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H13BrINO4S/c1-25-14-7-10(6-13(20)16(14)22)8-15-17(23)21(18(24)26-15)9-11-4-2-3-5-12(11)19/h2-8,22H,9H2,1H3/b15-8+.

What are the key properties of (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 546.18 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).