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

C32H25ClN2O6S — CID 126166793

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

ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126166793) has the molecular formula C32H25ClN2O6S and a molecular weight of 601.08 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126166793
• Molecular Formula: C32H25ClN2O6S
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.11
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc5ccccc5c4)cc3)C2=O)ccc1Cl
• InChI: InChI=1S/C32H25ClN2O6S/c1-2-40-31(38)26-17-24(11-14-27(26)33)34-29(36)18-35-30(37)28(42-32(35)39)16-20-8-12-25(13-9-20)41-19-21-7-10-22-5-3-4-6-23(22)15-21/h3-17H,2,18-19H2,1H3,(H,34,36)/b28-16-
• InChIKey: QRLUVOCWEFSGQI-NTFVMDSBSA-N
• XLogP: 6.92
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	6.92
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 ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126166793) is ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc5ccccc5c4)cc3)C2=O)ccc1Cl.

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

The InChIKey is QRLUVOCWEFSGQI-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H25ClN2O6S/c1-2-40-31(38)26-17-24(11-14-27(26)33)34-29(36)18-35-30(37)28(42-32(35)39)16-20-8-12-25(13-9-20)41-19-21-7-10-22-5-3-4-6-23(22)15-21/h3-17H,2,18-19H2,1H3,(H,34,36)/b28-16-.

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

ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 601.08 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126166793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).