methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C17H18BrNO6S — CID 126240722

About methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126240722) has the molecular formula C17H18BrNO6S and a molecular weight of 444.30 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126240722
• Molecular Formula: C17H18BrNO6S
• Molecular Weight: 444.30 g/mol
• Exact Mass: 443.00
• IUPAC Name: methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O
• InChI: InChI=1S/C17H18BrNO6S/c1-23-7-3-6-19-16(21)14(26-17(19)22)9-11-8-12(18)4-5-13(11)25-10-15(20)24-2/h4-5,8-9H,3,6-7,10H2,1-2H3/b14-9+
• InChIKey: NMVWVQDBLJRKOZ-NTEUORMPSA-N
• XLogP: 3.07
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.30
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126240722) is methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O.

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

The InChIKey is NMVWVQDBLJRKOZ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H18BrNO6S/c1-23-7-3-6-19-16(21)14(26-17(19)22)9-11-8-12(18)4-5-13(11)25-10-15(20)24-2/h4-5,8-9H,3,6-7,10H2,1-2H3/b14-9+.

What are the key properties of methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 444.30 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126240722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).