[2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid

C₂₈H₂₇N₃O₈S — CID 148921242

About [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid

[2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid (PubChem CID 148921242) has the molecular formula C₂₈H₂₇N₃O₈S and a molecular weight of 565.60 g/mol. Its IUPAC name is [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid
• PubChem CID: 148921242
• Molecular Formula: C₂₈H₂₇N₃O₈S
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.15
• IUPAC Name: [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid
• SMILES: Cc1cc(Oc2ccc(NC(=O)COc3ccc(CC4SC(=O)NC4=O)cc3)c(N(C)C(=O)O)c2)c(C)cc1O
• InChI: InChI=1S/C28H27N3O8S/c1-15-11-23(16(2)10-22(15)32)39-19-8-9-20(21(13-19)31(3)28(36)37)29-25(33)14-38-18-6-4-17(5-7-18)12-24-26(34)30-27(35)40-24/h4-11,13,24,32H,12,14H2,1-3H3,(H,29,33)(H,36,37)(H,30,34,35)
• InChIKey: VVDVRODDYJQHFG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid?

The IUPAC name of [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid (CID 148921242) is [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid.

What is the SMILES notation for [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid?

The canonical SMILES for [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid is Cc1cc(Oc2ccc(NC(=O)COc3ccc(CC4SC(=O)NC4=O)cc3)c(N(C)C(=O)O)c2)c(C)cc1O.

What is the InChIKey of [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid?

The InChIKey is VVDVRODDYJQHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O8S/c1-15-11-23(16(2)10-22(15)32)39-19-8-9-20(21(13-19)31(3)28(36)37)29-25(33)14-38-18-6-4-17(5-7-18)12-24-26(34)30-27(35)40-24/h4-11,13,24,32H,12,14H2,1-3H3,(H,29,33)(H,36,37)(H,30,34,35).

What are the key properties of [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid?

[2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid has a molecular weight of 565.60 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-5-(4-hydroxy-2,5-dimethylphenoxy)phenyl]-methylcarbamic acid is sourced from PubChem (CID 148921242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 148921242 — identifiers, structure, computed properties (public domain)

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