butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C27H29ClN2O6S — CID 126163312

About butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126163312) has the molecular formula C27H29ClN2O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126163312
• Molecular Formula: C27H29ClN2O6S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.14
• IUPAC Name: butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCCCC)cc3)C2=O)ccc1Cl
• InChI: InChI=1S/C27H29ClN2O6S/c1-3-5-13-35-20-10-7-18(8-11-20)15-23-25(32)30(27(34)37-23)17-24(31)29-19-9-12-22(28)21(16-19)26(33)36-14-6-4-2/h7-12,15-16H,3-6,13-14,17H2,1-2H3,(H,29,31)/b23-15-
• InChIKey: UNBKFXAQUUKBSN-HAHDFKILSA-N
• XLogP: 6.15
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126163312) is butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

What is the SMILES notation for butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The canonical SMILES for butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCCCC)cc3)C2=O)ccc1Cl.

What is the InChIKey of butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The InChIKey is UNBKFXAQUUKBSN-HAHDFKILSA-N. The full InChI is InChI=1S/C27H29ClN2O6S/c1-3-5-13-35-20-10-7-18(8-11-20)15-23-25(32)30(27(34)37-23)17-24(31)29-19-9-12-22(28)21(16-19)26(33)36-14-6-4-2/h7-12,15-16H,3-6,13-14,17H2,1-2H3,(H,29,31)/b23-15-.

What are the key properties of butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 545.06 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126163312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).