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

C20H17BrN4O5S — CID 135518545

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

2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 135518545) has the molecular formula C20H17BrN4O5S and a molecular weight of 505.35 g/mol. Its IUPAC name is 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 135518545
• Molecular Formula: C20H17BrN4O5S
• Molecular Weight: 505.35 g/mol
• Exact Mass: 504.01
• IUPAC Name: 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(C=NN=C2NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)cc1
• InChI: InChI=1S/C20H17BrN4O5S/c21-13-3-5-14(6-4-13)23-17(26)9-16-19(29)24-20(31-16)25-22-10-12-1-7-15(8-2-12)30-11-18(27)28/h1-8,10,16H,9,11H2,(H,23,26)(H,27,28)(H,24,25,29)
• InChIKey: NSMAPUKXKISFFI-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.35
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]phenoxy]acetic acid?

The IUPAC name of 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid (CID 135518545) is 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]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]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=NN=C2NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)cc1.

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

The InChIKey is NSMAPUKXKISFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O5S/c21-13-3-5-14(6-4-13)23-17(26)9-16-19(29)24-20(31-16)25-22-10-12-1-7-15(8-2-12)30-11-18(27)28/h1-8,10,16H,9,11H2,(H,23,26)(H,27,28)(H,24,25,29).

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

2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 505.35 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]phenoxy]acetic acid is sourced from PubChem (CID 135518545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).