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

C31H28ClN3O9S — CID 126200599

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

butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126200599) has the molecular formula C31H28ClN3O9S and a molecular weight of 654.10 g/mol. Its IUPAC name is butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126200599
• Molecular Formula: C31H28ClN3O9S
• Molecular Weight: 654.10 g/mol
• Exact Mass: 653.12
• IUPAC Name: butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])C2=O)ccc1Cl
• InChI: InChI=1S/C31H28ClN3O9S/c1-3-4-12-43-30(38)22-15-21(10-11-23(22)32)33-28(36)17-34-29(37)27(45-31(34)39)14-20-13-25(42-2)26(16-24(20)35(40)41)44-18-19-8-6-5-7-9-19/h5-11,13-16H,3-4,12,17-18H2,1-2H3,(H,33,36)/b27-14+
• InChIKey: KNCLRPZLUAVSAI-MZJWZYIUSA-N
• XLogP: 6.47
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.10
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126200599) is butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])C2=O)ccc1Cl.

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

The InChIKey is KNCLRPZLUAVSAI-MZJWZYIUSA-N. The full InChI is InChI=1S/C31H28ClN3O9S/c1-3-4-12-43-30(38)22-15-21(10-11-23(22)32)33-28(36)17-34-29(37)27(45-31(34)39)14-20-13-25(42-2)26(16-24(20)35(40)41)44-18-19-8-6-5-7-9-19/h5-11,13-16H,3-4,12,17-18H2,1-2H3,(H,33,36)/b27-14+.

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

butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 654.10 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126200599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).