ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C30H22Cl2FN3O5S — CID 126269893

About ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126269893) has the molecular formula C30H22Cl2FN3O5S and a molecular weight of 626.49 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126269893
• Molecular Formula: C30H22Cl2FN3O5S
• Molecular Weight: 626.49 g/mol
• Exact Mass: 625.06
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc(F)cc4Cl)c4ccccc34)C2=O)ccc1Cl
• InChI: InChI=1S/C30H22Cl2FN3O5S/c1-2-41-29(39)22-13-20(9-10-23(22)31)34-27(37)16-36-28(38)26(42-30(36)40)11-18-15-35(25-6-4-3-5-21(18)25)14-17-7-8-19(33)12-24(17)32/h3-13,15H,2,14,16H2,1H3,(H,34,37)/b26-11-
• InChIKey: MHBPOZVWELEXEE-RAWMCFOBSA-N
• XLogP: 6.99
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	6.99
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 ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126269893) is ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc(F)cc4Cl)c4ccccc34)C2=O)ccc1Cl.

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

The InChIKey is MHBPOZVWELEXEE-RAWMCFOBSA-N. The full InChI is InChI=1S/C30H22Cl2FN3O5S/c1-2-41-29(39)22-13-20(9-10-23(22)31)34-27(37)16-36-28(38)26(42-30(36)40)11-18-15-35(25-6-4-3-5-21(18)25)14-17-7-8-19(33)12-24(17)32/h3-13,15H,2,14,16H2,1H3,(H,34,37)/b26-11-.

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

ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 626.49 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126269893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).