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

C32H25ClN2O7S — CID 126170922

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

methyl 2-chloro-5-[[2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126170922) has the molecular formula C32H25ClN2O7S and a molecular weight of 617.08 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126170922
• Molecular Formula: C32H25ClN2O7S
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.11
• IUPAC Name: methyl 2-chloro-5-[[2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc5ccccc45)c(OC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C32H25ClN2O7S/c1-40-27-14-19(10-13-26(27)42-18-21-8-5-7-20-6-3-4-9-23(20)21)15-28-30(37)35(32(39)43-28)17-29(36)34-22-11-12-25(33)24(16-22)31(38)41-2/h3-16H,17-18H2,1-2H3,(H,34,36)/b28-15+
• InChIKey: LJTPQGNZTIMVCK-RWPZCVJISA-N
• XLogP: 6.54
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	6.54
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-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126170922) is methyl 2-chloro-5-[[2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]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-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc5ccccc45)c(OC)c3)C2=O)ccc1Cl.

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

The InChIKey is LJTPQGNZTIMVCK-RWPZCVJISA-N. The full InChI is InChI=1S/C32H25ClN2O7S/c1-40-27-14-19(10-13-26(27)42-18-21-8-5-7-20-6-3-4-9-23(20)21)15-28-30(37)35(32(39)43-28)17-29(36)34-22-11-12-25(33)24(16-22)31(38)41-2/h3-16H,17-18H2,1-2H3,(H,34,36)/b28-15+.

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

methyl 2-chloro-5-[[2-[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 617.08 g/mol, XLogP of 6.54, 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-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126170922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).