2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid

C20H15BrN2O5S2 — CID 3296438

About 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid

2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 3296438) has the molecular formula C20H15BrN2O5S2 and a molecular weight of 507.39 g/mol. Its IUPAC name is 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid
• PubChem CID: 3296438
• Molecular Formula: C20H15BrN2O5S2
• Molecular Weight: 507.39 g/mol
• Exact Mass: 505.96
• IUPAC Name: 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid
• SMILES: COc1ccc(C=C2SC(=S)N(N=Cc3ccccc3OCC(=O)O)C2=O)cc1Br
• InChI: InChI=1S/C20H15BrN2O5S2/c1-27-16-7-6-12(8-14(16)21)9-17-19(26)23(20(29)30-17)22-10-13-4-2-3-5-15(13)28-11-18(24)25/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: QTJXPCMIJUYERB-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid (CID 3296438) is 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid is COc1ccc(C=C2SC(=S)N(N=Cc3ccccc3OCC(=O)O)C2=O)cc1Br.

What is the InChIKey of 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid?

The InChIKey is QTJXPCMIJUYERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O5S2/c1-27-16-7-6-12(8-14(16)21)9-17-19(26)23(20(29)30-17)22-10-13-4-2-3-5-15(13)28-11-18(24)25/h2-10H,11H2,1H3,(H,24,25).

What are the key properties of 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid?

2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 507.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 3296438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).