3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C22H20ClNO6S — CID 126244008

About 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126244008) has the molecular formula C22H20ClNO6S and a molecular weight of 461.92 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126244008
• Molecular Formula: C22H20ClNO6S
• Molecular Weight: 461.92 g/mol
• Exact Mass: 461.07
• IUPAC Name: 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O
• InChI: InChI=1S/C22H20ClNO6S/c1-29-9-3-8-24-20(25)19(31-22(24)28)12-14-6-7-18(17(23)11-14)30-13-15-4-2-5-16(10-15)21(26)27/h2,4-7,10-12H,3,8-9,13H2,1H3,(H,26,27)/b19-12+
• InChIKey: JAEAWDLWRLMNGW-XDHOZWIPSA-N
• XLogP: 4.69
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.92
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126244008) is 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O.

What is the InChIKey of 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is JAEAWDLWRLMNGW-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H20ClNO6S/c1-29-9-3-8-24-20(25)19(31-22(24)28)12-14-6-7-18(17(23)11-14)30-13-15-4-2-5-16(10-15)21(26)27/h2,4-7,10-12H,3,8-9,13H2,1H3,(H,26,27)/b19-12+.

What are the key properties of 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 461.92 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126244008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).