3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C20H15BrN2O5S2 — CID 27413303

About 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27413303) has the molecular formula C20H15BrN2O5S2 and a molecular weight of 507.39 g/mol. Its IUPAC name is 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 27413303
• Molecular Formula: C20H15BrN2O5S2
• Molecular Weight: 507.39 g/mol
• Exact Mass: 505.96
• IUPAC Name: 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: O=C(O)CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1
• InChI: InChI=1S/C20H15BrN2O5S2/c21-15-4-2-1-3-14(15)18(26)22-23-19(27)16(30-20(23)29)11-12-5-7-13(8-6-12)28-10-9-17(24)25/h1-8,11H,9-10H2,(H,22,26)(H,24,25)/b16-11+
• InChIKey: MXODAMHNRSFTAC-LFIBNONCSA-N
• XLogP: 3.85
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27413303) is 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The canonical SMILES for 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1.

What is the InChIKey of 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The InChIKey is MXODAMHNRSFTAC-LFIBNONCSA-N. The full InChI is InChI=1S/C20H15BrN2O5S2/c21-15-4-2-1-3-14(15)18(26)22-23-19(27)16(30-20(23)29)11-12-5-7-13(8-6-12)28-10-9-17(24)25/h1-8,11H,9-10H2,(H,22,26)(H,24,25)/b16-11+.

What are the key properties of 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 507.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27413303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).