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

C21H18BrIN2O5S — CID 126251731

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

2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid (PubChem CID 126251731) has the molecular formula C21H18BrIN2O5S and a molecular weight of 617.26 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid
• PubChem CID: 126251731
• Molecular Formula: C21H18BrIN2O5S
• Molecular Weight: 617.26 g/mol
• Exact Mass: 615.92
• IUPAC Name: 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid
• SMILES: CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(I)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C21H18BrIN2O5S/c1-3-25-20(28)17(31-21(25)24-13-4-6-14(29-2)7-5-13)10-12-8-15(22)19(16(23)9-12)30-11-18(26)27/h4-10H,3,11H2,1-2H3,(H,26,27)/b17-10+,24-21-
• InChIKey: VSMJQQHUWRDBLW-FRBFVHECSA-N
• XLogP: 5.15
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.26
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid (CID 126251731) is 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-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-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid is CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(I)c2)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is VSMJQQHUWRDBLW-FRBFVHECSA-N. The full InChI is InChI=1S/C21H18BrIN2O5S/c1-3-25-20(28)17(31-21(25)24-13-4-6-14(29-2)7-5-13)10-12-8-15(22)19(16(23)9-12)30-11-18(26)27/h4-10H,3,11H2,1-2H3,(H,26,27)/b17-10+,24-21-.

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

2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid has a molecular weight of 617.26 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126251731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).