2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

C22H19ClN2O7S — CID 126361919

About 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126361919) has the molecular formula C22H19ClN2O7S and a molecular weight of 490.92 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 126361919
• Molecular Formula: C22H19ClN2O7S
• Molecular Weight: 490.92 g/mol
• Exact Mass: 490.06
• IUPAC Name: 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• SMILES: COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c1OCC(=O)O
• InChI: InChI=1S/C22H19ClN2O7S/c1-12-6-7-14(23)9-15(12)24-18(26)10-25-21(29)17(33-22(25)30)8-13-4-3-5-16(31-2)20(13)32-11-19(27)28/h3-9H,10-11H2,1-2H3,(H,24,26)(H,27,28)/b17-8+
• InChIKey: GTBLLGLSWBBNSG-CAOOACKPSA-N
• XLogP: 3.80
• 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	490.92
LogP ≤ 5	3.80
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-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 126361919) is 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c1OCC(=O)O.

What is the InChIKey of 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The InChIKey is GTBLLGLSWBBNSG-CAOOACKPSA-N. The full InChI is InChI=1S/C22H19ClN2O7S/c1-12-6-7-14(23)9-15(12)24-18(26)10-25-21(29)17(33-22(25)30)8-13-4-3-5-16(31-2)20(13)32-11-19(27)28/h3-9H,10-11H2,1-2H3,(H,24,26)(H,27,28)/b17-8+.

What are the key properties of 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 490.92 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126361919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).