2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C16H15BrINO6S — CID 126252969

About 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126252969) has the molecular formula C16H15BrINO6S and a molecular weight of 556.17 g/mol. Its IUPAC name is 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126252969
• Molecular Formula: C16H15BrINO6S
• Molecular Weight: 556.17 g/mol
• Exact Mass: 554.88
• IUPAC Name: 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O
• InChI: InChI=1S/C16H15BrINO6S/c1-24-4-2-3-19-15(22)12(26-16(19)23)7-9-5-10(17)14(11(18)6-9)25-8-13(20)21/h5-7H,2-4,8H2,1H3,(H,20,21)/b12-7+
• InChIKey: DNBFLJRLVWWSBN-KPKJPENVSA-N
• XLogP: 3.59
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.17
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126252969) is 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O.

What is the InChIKey of 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is DNBFLJRLVWWSBN-KPKJPENVSA-N. The full InChI is InChI=1S/C16H15BrINO6S/c1-24-4-2-3-19-15(22)12(26-16(19)23)7-9-5-10(17)14(11(18)6-9)25-8-13(20)21/h5-7H,2-4,8H2,1H3,(H,20,21)/b12-7+.

What are the key properties of 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 556.17 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126252969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).