(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H12BrI2NO4S — CID 126226632

About (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126226632) has the molecular formula C19H12BrI2NO4S and a molecular weight of 684.09 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126226632
• Molecular Formula: C19H12BrI2NO4S
• Molecular Weight: 684.09 g/mol
• Exact Mass: 682.78
• IUPAC Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O
• InChI: InChI=1S/C19H12BrI2NO4S/c1-27-17-11(6-13(21)8-14(17)22)7-16-18(25)23(19(26)28-16)9-15(24)10-2-4-12(20)5-3-10/h2-8H,9H2,1H3/b16-7+
• InChIKey: ZLWKHCBBOIMOEL-FRKPEAEDSA-N
• XLogP: 5.59
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.09
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126226632) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O.

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

The InChIKey is ZLWKHCBBOIMOEL-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H12BrI2NO4S/c1-27-17-11(6-13(21)8-14(17)22)7-16-18(25)23(19(26)28-16)9-15(24)10-2-4-12(20)5-3-10/h2-8H,9H2,1H3/b16-7+.

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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 684.09 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126226632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).