methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C19H23IN2O4S — CID 126216175

About methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 126216175) has the molecular formula C19H23IN2O4S and a molecular weight of 502.37 g/mol. Its IUPAC name is methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
• PubChem CID: 126216175
• Molecular Formula: C19H23IN2O4S
• Molecular Weight: 502.37 g/mol
• Exact Mass: 502.04
• IUPAC Name: methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I
• InChI: InChI=1S/C19H23IN2O4S/c1-11(2)21-19-22(12(3)4)18(24)16(27-19)9-13-6-7-15(14(20)8-13)26-10-17(23)25-5/h6-9,11-12H,10H2,1-5H3/b16-9+,21-19-
• InChIKey: IUOUYNLMVVNPTG-RMMZIZBISA-N
• XLogP: 3.93
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 126216175) is methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I.

What is the InChIKey of methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

The InChIKey is IUOUYNLMVVNPTG-RMMZIZBISA-N. The full InChI is InChI=1S/C19H23IN2O4S/c1-11(2)21-19-22(12(3)4)18(24)16(27-19)9-13-6-7-15(14(20)8-13)26-10-17(23)25-5/h6-9,11-12H,10H2,1-5H3/b16-9+,21-19-.

What are the key properties of methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 502.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126216175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).