4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C22H17Br2NO7S — CID 126113018

About 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126113018) has the molecular formula C22H17Br2NO7S and a molecular weight of 599.25 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126113018
• Molecular Formula: C22H17Br2NO7S
• Molecular Weight: 599.25 g/mol
• Exact Mass: 596.91
• IUPAC Name: 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O
• InChI: InChI=1S/C22H17Br2NO7S/c1-11(21(29)31-2)25-19(26)17(33-22(25)30)9-13-7-15(23)18(16(24)8-13)32-10-12-3-5-14(6-4-12)20(27)28/h3-9,11H,10H2,1-2H3,(H,27,28)/b17-9+/t11-/m0/s1
• InChIKey: SNFHPBKBSNZNRP-DTQASYIRSA-N
• XLogP: 5.09
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.25
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126113018) is 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O.

What is the InChIKey of 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is SNFHPBKBSNZNRP-DTQASYIRSA-N. The full InChI is InChI=1S/C22H17Br2NO7S/c1-11(21(29)31-2)25-19(26)17(33-22(25)30)9-13-7-15(23)18(16(24)8-13)32-10-12-3-5-14(6-4-12)20(27)28/h3-9,11H,10H2,1-2H3,(H,27,28)/b17-9+/t11-/m0/s1.

What are the key properties of 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 599.25 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dibromo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126113018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).