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

C31H30IN3O5S — CID 126204844

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

(5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126204844) has the molecular formula C31H30IN3O5S and a molecular weight of 683.57 g/mol. Its IUPAC name is (5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126204844
• Molecular Formula: C31H30IN3O5S
• Molecular Weight: 683.57 g/mol
• Exact Mass: 683.10
• IUPAC Name: (5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H30IN3O5S/c1-21-8-10-22(11-9-21)20-40-29-25(32)16-23(17-26(29)39-2)18-27-30(37)35(31(38)41-27)19-28(36)34-14-12-33(13-15-34)24-6-4-3-5-7-24/h3-11,16-18H,12-15,19-20H2,1-2H3/b27-18-
• InChIKey: CHTCIEPIQRSGMT-IMRQLAEWSA-N
• XLogP: 5.57
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126204844) is (5Z)-5-[[3-iodo-5-methoxy-4-[(4-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 (5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1OCc1ccc(C)cc1.

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

The InChIKey is CHTCIEPIQRSGMT-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H30IN3O5S/c1-21-8-10-22(11-9-21)20-40-29-25(32)16-23(17-26(29)39-2)18-27-30(37)35(31(38)41-27)19-28(36)34-14-12-33(13-15-34)24-6-4-3-5-7-24/h3-11,16-18H,12-15,19-20H2,1-2H3/b27-18-.

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

(5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 683.57 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126204844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).