(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C30H28IN3O4S — CID 126024410

About (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126024410) has the molecular formula C30H28IN3O4S and a molecular weight of 653.54 g/mol. Its IUPAC name is (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126024410
• Molecular Formula: C30H28IN3O4S
• Molecular Weight: 653.54 g/mol
• Exact Mass: 653.08
• IUPAC Name: (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)cc2I)c1
• InChI: InChI=1S/C30H28IN3O4S/c1-21-6-5-7-23(16-21)20-38-26-11-10-22(17-25(26)31)18-27-29(36)34(30(37)39-27)19-28(35)33-14-12-32(13-15-33)24-8-3-2-4-9-24/h2-11,16-18H,12-15,19-20H2,1H3/b27-18+
• InChIKey: VXUUYHSKPSYIDT-OVVQPSECSA-N
• XLogP: 5.56
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.54
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126024410) is (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)cc2I)c1.

What is the InChIKey of (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is VXUUYHSKPSYIDT-OVVQPSECSA-N. The full InChI is InChI=1S/C30H28IN3O4S/c1-21-6-5-7-23(16-21)20-38-26-11-10-22(17-25(26)31)18-27-29(36)34(30(37)39-27)19-28(35)33-14-12-32(13-15-33)24-8-3-2-4-9-24/h2-11,16-18H,12-15,19-20H2,1H3/b27-18+.

What are the key properties of (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 653.54 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126024410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).