2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H19BrClN3O5S — CID 136829488

About 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136829488) has the molecular formula C21H19BrClN3O5S and a molecular weight of 540.82 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 136829488
• Molecular Formula: C21H19BrClN3O5S
• Molecular Weight: 540.82 g/mol
• Exact Mass: 538.99
• IUPAC Name: 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: CCOc1cc(/C=N\N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C21H19BrClN3O5S/c1-2-30-16-8-13(10-24-26-21-25-20(29)17(32-21)9-18(27)28)7-15(22)19(16)31-11-12-3-5-14(23)6-4-12/h3-8,10,17H,2,9,11H2,1H3,(H,27,28)(H,25,26,29)/b24-10-/t17-/m0/s1
• InChIKey: IKBGYZKBURKAPP-FRRODPEASA-N
• XLogP: 4.48
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.82
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
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-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136829488) is 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1cc(/C=N\N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Br)c1OCc1ccc(Cl)cc1.

What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is IKBGYZKBURKAPP-FRRODPEASA-N. The full InChI is InChI=1S/C21H19BrClN3O5S/c1-2-30-16-8-13(10-24-26-21-25-20(29)17(32-21)9-18(27)28)7-15(22)19(16)31-11-12-3-5-14(23)6-4-12/h3-8,10,17H,2,9,11H2,1H3,(H,27,28)(H,25,26,29)/b24-10-/t17-/m0/s1.

What are the key properties of 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 540.82 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136829488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).