(5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H26IN2O5PS — CID 143796630

About (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 143796630) has the molecular formula C27H26IN2O5PS and a molecular weight of 648.46 g/mol. Its IUPAC name is (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 143796630
• Molecular Formula: C27H26IN2O5PS
• Molecular Weight: 648.46 g/mol
• Exact Mass: 648.03
• IUPAC Name: (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(OCCOPI)nc(C)c1-c1cccc(COc2ccc(/C=C3\SC(=O)NC3=O)cc2)c1C
• InChI: InChI=1S/C27H26IN2O5PS/c1-16-13-24(33-11-12-35-36-28)29-18(3)25(16)22-6-4-5-20(17(22)2)15-34-21-9-7-19(8-10-21)14-23-26(31)30-27(32)37-23/h4-10,13-14,36H,11-12,15H2,1-3H3,(H,30,31,32)/b23-14-
• InChIKey: JUBBLFIQROBHOL-UCQKPKSFSA-N
• XLogP: 6.92
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.46
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 143796630) is (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(OCCOPI)nc(C)c1-c1cccc(COc2ccc(/C=C3\SC(=O)NC3=O)cc2)c1C.

What is the InChIKey of (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is JUBBLFIQROBHOL-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H26IN2O5PS/c1-16-13-24(33-11-12-35-36-28)29-18(3)25(16)22-6-4-5-20(17(22)2)15-34-21-9-7-19(8-10-21)14-23-26(31)30-27(32)37-23/h4-10,13-14,36H,11-12,15H2,1-3H3,(H,30,31,32)/b23-14-.

What are the key properties of (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 648.46 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 143796630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).