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

C14H11BrINO5S — CID 126109572

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

2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid (PubChem CID 126109572) has the molecular formula C14H11BrINO5S and a molecular weight of 512.12 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid
• PubChem CID: 126109572
• Molecular Formula: C14H11BrINO5S
• Molecular Weight: 512.12 g/mol
• Exact Mass: 510.86
• IUPAC Name: 2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid
• SMILES: CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O
• InChI: InChI=1S/C14H11BrINO5S/c1-2-17-13(20)10(23-14(17)21)5-7-3-8(15)12(9(16)4-7)22-6-11(18)19/h3-5H,2,6H2,1H3,(H,18,19)/b10-5+
• InChIKey: XNPOGRSYAHHEEP-BJMVGYQFSA-N
• XLogP: 3.57
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.12
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid (CID 126109572) is 2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid is CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O.

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

The InChIKey is XNPOGRSYAHHEEP-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H11BrINO5S/c1-2-17-13(20)10(23-14(17)21)5-7-3-8(15)12(9(16)4-7)22-6-11(18)19/h3-5H,2,6H2,1H3,(H,18,19)/b10-5+.

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

2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid has a molecular weight of 512.12 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126109572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).