butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C26H19Cl3N2O7S — CID 126381612

About butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126381612) has the molecular formula C26H19Cl3N2O7S and a molecular weight of 609.87 g/mol. Its IUPAC name is butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126381612
• Molecular Formula: C26H19Cl3N2O7S
• Molecular Weight: 609.87 g/mol
• Exact Mass: 608.00
• IUPAC Name: butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3coc4c(Cl)cc(Cl)cc4c3=O)C2=O)ccc1Cl
• InChI: InChI=1S/C26H19Cl3N2O7S/c1-2-3-6-37-25(35)16-10-15(4-5-18(16)28)30-21(32)11-31-24(34)20(39-26(31)36)7-13-12-38-23-17(22(13)33)8-14(27)9-19(23)29/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,30,32)/b20-7-
• InChIKey: FIUUTJFDSKYUTA-SCDVKCJHSA-N
• XLogP: 6.39
• TPSA: 122.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.87
LogP ≤ 5	6.39
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': '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-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126381612) is butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)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-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3coc4c(Cl)cc(Cl)cc4c3=O)C2=O)ccc1Cl.

What is the InChIKey of butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is FIUUTJFDSKYUTA-SCDVKCJHSA-N. The full InChI is InChI=1S/C26H19Cl3N2O7S/c1-2-3-6-37-25(35)16-10-15(4-5-18(16)28)30-21(32)11-31-24(34)20(39-26(31)36)7-13-12-38-23-17(22(13)33)8-14(27)9-19(23)29/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,30,32)/b20-7-.

What are the key properties of butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

butyl 2-chloro-5-[[2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 609.87 g/mol, XLogP of 6.39, 8 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-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126381612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).