ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C25H23ClN2O7S — CID 126213253

About ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126213253) has the molecular formula C25H23ClN2O7S and a molecular weight of 530.99 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126213253
• Molecular Formula: C25H23ClN2O7S
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.09
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cc(OC)c1O
• InChI: InChI=1S/C25H23ClN2O7S/c1-4-6-15-9-14(10-19(34-3)22(15)30)11-20-23(31)28(25(33)36-20)13-21(29)27-16-7-8-18(26)17(12-16)24(32)35-5-2/h4,7-12,30H,1,5-6,13H2,2-3H3,(H,27,29)/b20-11-
• InChIKey: ZIBKZJQNNPPCOO-JAIQZWGSSA-N
• XLogP: 4.63
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126213253) is ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)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-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)C2=O)cc(OC)c1O.

What is the InChIKey of ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is ZIBKZJQNNPPCOO-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H23ClN2O7S/c1-4-6-15-9-14(10-19(34-3)22(15)30)11-20-23(31)28(25(33)36-20)13-21(29)27-16-7-8-18(26)17(12-16)24(32)35-5-2/h4,7-12,30H,1,5-6,13H2,2-3H3,(H,27,29)/b20-11-.

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

ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 530.99 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126213253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).