propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C25H23ClN2O6S — CID 126334085

About propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126334085) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126334085
• Molecular Formula: C25H23ClN2O6S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.10
• IUPAC Name: propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCCC)c3)C2=O)c1
• InChI: InChI=1S/C25H23ClN2O6S/c1-3-10-33-18-7-5-6-16(12-18)13-21-23(30)28(25(32)35-21)15-22(29)27-17-8-9-20(26)19(14-17)24(31)34-11-4-2/h3,5-9,12-14H,1,4,10-11,15H2,2H3,(H,27,29)/b21-13+
• InChIKey: NTWHZKNVBCENFQ-FYJGNVAPSA-N
• XLogP: 5.15
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126334085) is propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCCC)c3)C2=O)c1.

What is the InChIKey of propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is NTWHZKNVBCENFQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H23ClN2O6S/c1-3-10-33-18-7-5-6-16(12-18)13-21-23(30)28(25(32)35-21)15-22(29)27-17-8-9-20(26)19(14-17)24(31)34-11-4-2/h3,5-9,12-14H,1,4,10-11,15H2,2H3,(H,27,29)/b21-13+.

What are the key properties of propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 514.99 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126334085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).