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

C31H23ClN2O6S — CID 126180418

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

methyl 2-chloro-5-[[2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126180418) has the molecular formula C31H23ClN2O6S and a molecular weight of 587.05 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126180418
• Molecular Formula: C31H23ClN2O6S
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.10
• IUPAC Name: methyl 2-chloro-5-[[2-[(5Z)-5-[[2-(naphthalen-2-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\c3ccccc3OCc3ccc4ccccc4c3)C2=O)ccc1Cl
• InChI: InChI=1S/C31H23ClN2O6S/c1-39-30(37)24-16-23(12-13-25(24)32)33-28(35)17-34-29(36)27(41-31(34)38)15-22-8-4-5-9-26(22)40-18-19-10-11-20-6-2-3-7-21(20)14-19/h2-16H,17-18H2,1H3,(H,33,35)/b27-15-
• InChIKey: SHQBRBDXHLQYRV-DICXZTSXSA-N
• XLogP: 6.53
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126180418) is methyl 2-chloro-5-[[2-[(5Z)-5-[[2-(naphthalen-2-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-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5Z)-5-[[2-(naphthalen-2-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\c3ccccc3OCc3ccc4ccccc4c3)C2=O)ccc1Cl.

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

The InChIKey is SHQBRBDXHLQYRV-DICXZTSXSA-N. The full InChI is InChI=1S/C31H23ClN2O6S/c1-39-30(37)24-16-23(12-13-25(24)32)33-28(35)17-34-29(36)27(41-31(34)38)15-22-8-4-5-9-26(22)40-18-19-10-11-20-6-2-3-7-21(20)14-19/h2-16H,17-18H2,1H3,(H,33,35)/b27-15-.

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

methyl 2-chloro-5-[[2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 587.05 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126180418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).