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

C26H25ClN2O9S — CID 126174215

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

2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 126174215) has the molecular formula C26H25ClN2O9S and a molecular weight of 577.01 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 126174215
• Molecular Formula: C26H25ClN2O9S
• Molecular Weight: 577.01 g/mol
• Exact Mass: 576.10
• IUPAC Name: 2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C26H25ClN2O9S/c1-3-4-9-37-25(34)17-12-16(6-7-18(17)27)28-22(30)13-29-24(33)21(39-26(29)35)11-15-5-8-19(20(10-15)36-2)38-14-23(31)32/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H,28,30)(H,31,32)/b21-11+
• InChIKey: KKZIZQICRMJXRI-SRZZPIQSSA-N
• XLogP: 4.44
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 126174215) is 2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-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-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C2=O)ccc1Cl.

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

The InChIKey is KKZIZQICRMJXRI-SRZZPIQSSA-N. The full InChI is InChI=1S/C26H25ClN2O9S/c1-3-4-9-37-25(34)17-12-16(6-7-18(17)27)28-22(30)13-29-24(33)21(39-26(29)35)11-15-5-8-19(20(10-15)36-2)38-14-23(31)32/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H,28,30)(H,31,32)/b21-11+.

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

2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 577.01 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[2-(3-butoxycarbonyl-4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126174215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).