2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid

C31H28BrN3O6S — CID 3961917

About 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid

2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 3961917) has the molecular formula C31H28BrN3O6S and a molecular weight of 650.55 g/mol. Its IUPAC name is 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
• PubChem CID: 3961917
• Molecular Formula: C31H28BrN3O6S
• Molecular Weight: 650.55 g/mol
• Exact Mass: 649.09
• IUPAC Name: 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
• SMILES: COc1ccc(/N=C2\SC(=Cc3cc(Br)cc(OC)c3OC(C)C(=O)O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C31H28BrN3O6S/c1-18(30(37)38)41-28-20(14-21(32)16-26(28)40-3)15-27-29(36)35(13-12-19-17-33-25-7-5-4-6-24(19)25)31(42-27)34-22-8-10-23(39-2)11-9-22/h4-11,14-18,33H,12-13H2,1-3H3,(H,37,38)/b27-15?,34-31-
• InChIKey: VWYKWWLELNZVOV-CMTWGVHESA-N
• XLogP: 6.65
• TPSA: 113.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.55
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?

The IUPAC name of 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid (CID 3961917) is 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid.

What is the SMILES notation for 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?

The canonical SMILES for 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid is COc1ccc(/N=C2\SC(=Cc3cc(Br)cc(OC)c3OC(C)C(=O)O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.

What is the InChIKey of 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?

The InChIKey is VWYKWWLELNZVOV-CMTWGVHESA-N. The full InChI is InChI=1S/C31H28BrN3O6S/c1-18(30(37)38)41-28-20(14-21(32)16-26(28)40-3)15-27-29(36)35(13-12-19-17-33-25-7-5-4-6-24(19)25)31(42-27)34-22-8-10-23(39-2)11-9-22/h4-11,14-18,33H,12-13H2,1-3H3,(H,37,38)/b27-15?,34-31-.

What are the key properties of 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?

2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 650.55 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 3961917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).