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

C26H27ClN2O6S — CID 126163583

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

propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126163583) has the molecular formula C26H27ClN2O6S and a molecular weight of 531.03 g/mol. Its IUPAC name is propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126163583
• Molecular Formula: C26H27ClN2O6S
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.13
• IUPAC Name: propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCCC)c3)C2=O)cc1
• InChI: InChI=1S/C26H27ClN2O6S/c1-3-5-13-34-19-9-6-17(7-10-19)14-22-24(31)29(26(33)36-22)16-23(30)28-18-8-11-21(27)20(15-18)25(32)35-12-4-2/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,28,30)/b22-14-
• InChIKey: IHSIHCYNWGFLEQ-HMAPJEAMSA-N
• XLogP: 5.76
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	5.76
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 propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126163583) is propyl 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 propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The canonical SMILES for propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OCCC)c3)C2=O)cc1.

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

The InChIKey is IHSIHCYNWGFLEQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H27ClN2O6S/c1-3-5-13-34-19-9-6-17(7-10-19)14-22-24(31)29(26(33)36-22)16-23(30)28-18-8-11-21(27)20(15-18)25(32)35-12-4-2/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,28,30)/b22-14-.

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

propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 531.03 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126163583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).