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

C19H23BrN2O4S — CID 126209069

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

methyl 2-[4-bromo-2-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 126209069) has the molecular formula C19H23BrN2O4S and a molecular weight of 455.37 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[(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-[4-bromo-2-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
• PubChem CID: 126209069
• Molecular Formula: C19H23BrN2O4S
• Molecular Weight: 455.37 g/mol
• Exact Mass: 454.06
• IUPAC Name: methyl 2-[4-bromo-2-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(Br)cc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O
• InChI: InChI=1S/C19H23BrN2O4S/c1-11(2)21-19-22(12(3)4)18(24)16(27-19)9-13-8-14(20)6-7-15(13)26-10-17(23)25-5/h6-9,11-12H,10H2,1-5H3/b16-9+,21-19-
• InChIKey: TYOFEOFONQVKRD-RMMZIZBISA-N
• XLogP: 4.09
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.37
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-[(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-[4-bromo-2-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 126209069) is methyl 2-[4-bromo-2-[(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-[4-bromo-2-[(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-[4-bromo-2-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is COC(=O)COc1ccc(Br)cc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O.

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

The InChIKey is TYOFEOFONQVKRD-RMMZIZBISA-N. The full InChI is InChI=1S/C19H23BrN2O4S/c1-11(2)21-19-22(12(3)4)18(24)16(27-19)9-13-8-14(20)6-7-15(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-[4-bromo-2-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

methyl 2-[4-bromo-2-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 455.37 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-bromo-2-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126209069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).