3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

C32H30ClN3O7S — CID 126024701

About 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126024701) has the molecular formula C32H30ClN3O7S and a molecular weight of 636.13 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126024701
• Molecular Formula: C32H30ClN3O7S
• Molecular Weight: 636.13 g/mol
• Exact Mass: 635.15
• IUPAC Name: 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C32H30ClN3O7S/c1-2-42-26-17-22(16-25(33)29(26)43-20-21-7-6-8-23(15-21)31(39)40)18-27-30(38)36(32(41)44-27)19-28(37)35-13-11-34(12-14-35)24-9-4-3-5-10-24/h3-10,15-18H,2,11-14,19-20H2,1H3,(H,39,40)/b27-18+
• InChIKey: XMPCUDDZARTMSH-OVVQPSECSA-N
• XLogP: 5.40
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.13
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 126024701) is 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The InChIKey is XMPCUDDZARTMSH-OVVQPSECSA-N. The full InChI is InChI=1S/C32H30ClN3O7S/c1-2-42-26-17-22(16-25(33)29(26)43-20-21-7-6-8-23(15-21)31(39)40)18-27-30(38)36(32(41)44-27)19-28(37)35-13-11-34(12-14-35)24-9-4-3-5-10-24/h3-10,15-18H,2,11-14,19-20H2,1H3,(H,39,40)/b27-18+.

What are the key properties of 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 636.13 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126024701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).