ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C30H25Cl2N3O3S — CID 3600834

About ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3600834) has the molecular formula C30H25Cl2N3O3S and a molecular weight of 578.52 g/mol. Its IUPAC name is ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3600834
• Molecular Formula: C30H25Cl2N3O3S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 577.10
• IUPAC Name: ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2/SC(=Cc3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C(=O)N2CC)c1
• InChI: InChI=1S/C30H25Cl2N3O3S/c1-3-35-28(36)27(39-30(35)33-23-9-7-8-19(14-23)29(37)38-4-2)15-21-18-34(26-11-6-5-10-24(21)26)17-20-12-13-22(31)16-25(20)32/h5-16,18H,3-4,17H2,1-2H3/b27-15?,33-30+
• InChIKey: MNSGGWKDDQKFIP-SRZAQDAZSA-N
• XLogP: 7.80
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3600834) is ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2/SC(=Cc3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C(=O)N2CC)c1.

What is the InChIKey of ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is MNSGGWKDDQKFIP-SRZAQDAZSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3S/c1-3-35-28(36)27(39-30(35)33-23-9-7-8-19(14-23)29(37)38-4-2)15-21-18-34(26-11-6-5-10-24(21)26)17-20-12-13-22(31)16-25(20)32/h5-16,18H,3-4,17H2,1-2H3/b27-15?,33-30+.

What are the key properties of ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 578.52 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3600834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).