methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C28H22Cl2N2O7S — CID 126161836

About methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126161836) has the molecular formula C28H22Cl2N2O7S and a molecular weight of 601.46 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126161836
• Molecular Formula: C28H22Cl2N2O7S
• Molecular Weight: 601.46 g/mol
• Exact Mass: 600.05
• IUPAC Name: methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCc3ccc(Cl)cc3)C2=O)ccc1Cl
• InChI: InChI=1S/C28H22Cl2N2O7S/c1-37-22-5-3-4-17(25(22)39-15-16-6-8-18(29)9-7-16)12-23-26(34)32(28(36)40-23)14-24(33)31-19-10-11-21(30)20(13-19)27(35)38-2/h3-13H,14-15H2,1-2H3,(H,31,33)/b23-12+
• InChIKey: LRYGFLNPGAEYOU-FSJBWODESA-N
• XLogP: 6.04
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.46
LogP ≤ 5	6.04
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 methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126161836) is methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCc3ccc(Cl)cc3)C2=O)ccc1Cl.

What is the InChIKey of methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is LRYGFLNPGAEYOU-FSJBWODESA-N. The full InChI is InChI=1S/C28H22Cl2N2O7S/c1-37-22-5-3-4-17(25(22)39-15-16-6-8-18(29)9-7-16)12-23-26(34)32(28(36)40-23)14-24(33)31-19-10-11-21(30)20(13-19)27(35)38-2/h3-13H,14-15H2,1-2H3,(H,31,33)/b23-12+.

What are the key properties of methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 601.46 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126161836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).