2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid

C21H19BrN4O6S — CID 135488633

About 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 135488633) has the molecular formula C21H19BrN4O6S and a molecular weight of 535.38 g/mol. Its IUPAC name is 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 135488633
• Molecular Formula: C21H19BrN4O6S
• Molecular Weight: 535.38 g/mol
• Exact Mass: 534.02
• IUPAC Name: 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc(C=NN=C2NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)ccc1OCC(=O)O
• InChI: InChI=1S/C21H19BrN4O6S/c1-31-16-8-12(2-7-15(16)32-11-19(28)29)10-23-26-21-25-20(30)17(33-21)9-18(27)24-14-5-3-13(22)4-6-14/h2-8,10,17H,9,11H2,1H3,(H,24,27)(H,28,29)(H,25,26,30)
• InChIKey: ABKNMMMYFSTDSB-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.38
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 135488633) is 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(C=NN=C2NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid?

The InChIKey is ABKNMMMYFSTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O6S/c1-31-16-8-12(2-7-15(16)32-11-19(28)29)10-23-26-21-25-20(30)17(33-21)9-18(27)24-14-5-3-13(22)4-6-14/h2-8,10,17H,9,11H2,1H3,(H,24,27)(H,28,29)(H,25,26,30).

What are the key properties of 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid?

2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 535.38 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 135488633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).