(5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one

C28H24FN3OS — CID 137021389

About (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021389) has the molecular formula C28H24FN3OS and a molecular weight of 469.59 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137021389
• Molecular Formula: C28H24FN3OS
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.16
• IUPAC Name: (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3c(C)n(Cc4ccccc4F)c4ccccc34)S2)cc1
• InChI: InChI=1S/C28H24FN3OS/c1-3-19-12-14-21(15-13-19)30-28-31-27(33)26(34-28)16-23-18(2)32(25-11-7-5-9-22(23)25)17-20-8-4-6-10-24(20)29/h4-16H,3,17H2,1-2H3,(H,30,31,33)/b26-16-
• InChIKey: MBKPFEWCLYQTNY-QQXSKIMKSA-N
• XLogP: 6.59
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137021389) is (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3c(C)n(Cc4ccccc4F)c4ccccc34)S2)cc1.

What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MBKPFEWCLYQTNY-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H24FN3OS/c1-3-19-12-14-21(15-13-19)30-28-31-27(33)26(34-28)16-23-18(2)32(25-11-7-5-9-22(23)25)17-20-8-4-6-10-24(20)29/h4-16H,3,17H2,1-2H3,(H,30,31,33)/b26-16-.

What are the key properties of (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 469.59 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).