propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C31H24Cl3N3O5S — CID 126175875

About propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126175875) has the molecular formula C31H24Cl3N3O5S and a molecular weight of 656.98 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126175875
• Molecular Formula: C31H24Cl3N3O5S
• Molecular Weight: 656.98 g/mol
• Exact Mass: 655.05
• IUPAC Name: propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)ccc1Cl
• InChI: InChI=1S/C31H24Cl3N3O5S/c1-2-11-42-30(40)23-14-21(9-10-24(23)33)35-28(38)17-37-29(39)27(43-31(37)41)12-19-16-36(26-6-4-3-5-22(19)26)15-18-7-8-20(32)13-25(18)34/h3-10,12-14,16H,2,11,15,17H2,1H3,(H,35,38)/b27-12+
• InChIKey: QDHQIFCOHTVCEA-KKMKTNMSSA-N
• XLogP: 7.89
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.98
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126175875) is propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)ccc1Cl.

What is the InChIKey of propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is QDHQIFCOHTVCEA-KKMKTNMSSA-N. The full InChI is InChI=1S/C31H24Cl3N3O5S/c1-2-11-42-30(40)23-14-21(9-10-24(23)33)35-28(38)17-37-29(39)27(43-31(37)41)12-19-16-36(26-6-4-3-5-22(19)26)15-18-7-8-20(32)13-25(18)34/h3-10,12-14,16H,2,11,15,17H2,1H3,(H,35,38)/b27-12+.

What are the key properties of propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 656.98 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-chloro-5-[[2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126175875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).