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

C30H26FN3O3S — CID 4237455

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

ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4237455) has the molecular formula C30H26FN3O3S and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4237455
• Molecular Formula: C30H26FN3O3S
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.17
• IUPAC Name: ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2/SC(=Cc3c(C)n(Cc4ccccc4F)c4ccccc34)C(=O)N2C)c1
• InChI: InChI=1S/C30H26FN3O3S/c1-4-37-29(36)20-11-9-12-22(16-20)32-30-33(3)28(35)27(38-30)17-24-19(2)34(26-15-8-6-13-23(24)26)18-21-10-5-7-14-25(21)31/h5-17H,4,18H2,1-3H3/b27-17?,32-30+
• InChIKey: YHZPHUWEKPOESI-LLDHBRIYSA-N
• XLogP: 6.55
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.55
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-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4237455) is ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2/SC(=Cc3c(C)n(Cc4ccccc4F)c4ccccc34)C(=O)N2C)c1.

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

The InChIKey is YHZPHUWEKPOESI-LLDHBRIYSA-N. The full InChI is InChI=1S/C30H26FN3O3S/c1-4-37-29(36)20-11-9-12-22(16-20)32-30-33(3)28(35)27(38-30)17-24-19(2)34(26-15-8-6-13-23(24)26)18-21-10-5-7-14-25(21)31/h5-17H,4,18H2,1-3H3/b27-17?,32-30+.

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

ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 527.62 g/mol, XLogP of 6.55, 6 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-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4237455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).