butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C28H30ClIN2O7S — CID 126179062

About butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126179062) has the molecular formula C28H30ClIN2O7S and a molecular weight of 700.98 g/mol. Its IUPAC name is butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126179062
• Molecular Formula: C28H30ClIN2O7S
• Molecular Weight: 700.98 g/mol
• Exact Mass: 700.05
• IUPAC Name: butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(I)c(OCCC)c(OCC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C28H30ClIN2O7S/c1-4-7-11-39-27(35)19-15-18(8-9-20(19)29)31-24(33)16-32-26(34)23(40-28(32)36)14-17-12-21(30)25(38-10-5-2)22(13-17)37-6-3/h8-9,12-15H,4-7,10-11,16H2,1-3H3,(H,31,33)/b23-14-
• InChIKey: FNNLHCRNZHSNHJ-UCQKPKSFSA-N
• XLogP: 6.76
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.98
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126179062) is butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(I)c(OCCC)c(OCC)c3)C2=O)ccc1Cl.

What is the InChIKey of butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is FNNLHCRNZHSNHJ-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H30ClIN2O7S/c1-4-7-11-39-27(35)19-15-18(8-9-20(19)29)31-24(33)16-32-26(34)23(40-28(32)36)14-17-12-21(30)25(38-10-5-2)22(13-17)37-6-3/h8-9,12-15H,4-7,10-11,16H2,1-3H3,(H,31,33)/b23-14-.

What are the key properties of butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 700.98 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-chloro-5-[[2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126179062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).