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

C30H27ClN2O7S — CID 126165700

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

propyl 2-chloro-5-[[2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126165700) has the molecular formula C30H27ClN2O7S and a molecular weight of 595.07 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126165700
• Molecular Formula: C30H27ClN2O7S
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.12
• IUPAC Name: propyl 2-chloro-5-[[2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C30H27ClN2O7S/c1-3-13-39-29(36)22-16-21(10-11-23(22)31)32-27(34)17-33-28(35)26(41-30(33)37)15-20-9-12-24(25(14-20)38-2)40-18-19-7-5-4-6-8-19/h4-12,14-16H,3,13,17-18H2,1-2H3,(H,32,34)/b26-15+
• InChIKey: ZYKAWQCIJPJSOC-CVKSISIWSA-N
• XLogP: 6.17
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of propyl 2-chloro-5-[[2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126165700) is propyl 2-chloro-5-[[2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for propyl 2-chloro-5-[[2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1Cl.

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

The InChIKey is ZYKAWQCIJPJSOC-CVKSISIWSA-N. The full InChI is InChI=1S/C30H27ClN2O7S/c1-3-13-39-29(36)22-16-21(10-11-23(22)31)32-27(34)17-33-28(35)26(41-30(33)37)15-20-9-12-24(25(14-20)38-2)40-18-19-7-5-4-6-8-19/h4-12,14-16H,3,13,17-18H2,1-2H3,(H,32,34)/b26-15+.

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

propyl 2-chloro-5-[[2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 595.07 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-chloro-5-[[2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126165700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).