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

C27H27ClN2O7S — CID 126177567

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

methyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126177567) has the molecular formula C27H27ClN2O7S and a molecular weight of 559.04 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126177567
• Molecular Formula: C27H27ClN2O7S
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.12
• IUPAC Name: methyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-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)OC)c3)C2=O)cc(OCC)c1OCC
• InChI: InChI=1S/C27H27ClN2O7S/c1-5-8-17-11-16(12-21(36-6-2)24(17)37-7-3)13-22-25(32)30(27(34)38-22)15-23(31)29-18-9-10-20(28)19(14-18)26(33)35-4/h5,9-14H,1,6-8,15H2,2-4H3,(H,29,31)/b22-13+
• InChIKey: ZNUSRFNRWZGSIO-LPYMAVHISA-N
• XLogP: 5.33
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
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 methyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126177567) is methyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)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-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-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)OC)c3)C2=O)cc(OCC)c1OCC.

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

The InChIKey is ZNUSRFNRWZGSIO-LPYMAVHISA-N. The full InChI is InChI=1S/C27H27ClN2O7S/c1-5-8-17-11-16(12-21(36-6-2)24(17)37-7-3)13-22-25(32)30(27(34)38-22)15-23(31)29-18-9-10-20(28)19(14-18)26(33)35-4/h5,9-14H,1,6-8,15H2,2-4H3,(H,29,31)/b22-13+.

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

methyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 559.04 g/mol, XLogP of 5.33, 11 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-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126177567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).