2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C23H22N2O7S — CID 126361761

About 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 126361761) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 126361761
• Molecular Formula: C23H22N2O7S
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.11
• IUPAC Name: 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(=O)O
• InChI: InChI=1S/C23H22N2O7S/c1-13-5-4-6-16(14(13)2)24-20(26)11-25-22(29)19(33-23(25)30)10-15-7-8-17(18(9-15)31-3)32-12-21(27)28/h4-10H,11-12H2,1-3H3,(H,24,26)(H,27,28)/b19-10+
• InChIKey: GTYLVFRGHKIPJJ-VXLYETTFSA-N
• XLogP: 3.45
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 126361761) is 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The InChIKey is GTYLVFRGHKIPJJ-VXLYETTFSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-13-5-4-6-16(14(13)2)24-20(26)11-25-22(29)19(33-23(25)30)10-15-7-8-17(18(9-15)31-3)32-12-21(27)28/h4-10H,11-12H2,1-3H3,(H,24,26)(H,27,28)/b19-10+.

What are the key properties of 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 470.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126361761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).