2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide

C27H21FN4O2S — CID 137050983

About 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide

2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 137050983) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 137050983
• Molecular Formula: C27H21FN4O2S
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.14
• IUPAC Name: 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2cc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)c3ccccc32)c1
• InChI: InChI=1S/C27H21FN4O2S/c1-17-5-4-6-21(13-17)29-25(33)16-32-15-18(22-7-2-3-8-23(22)32)14-24-26(34)31-27(35-24)30-20-11-9-19(28)10-12-20/h2-15H,16H2,1H3,(H,29,33)(H,30,31,34)/b24-14+
• InChIKey: UHHBAMZGYLILBW-ZVHZXABRSA-N
• XLogP: 5.62
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide (CID 137050983) is 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2cc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)c3ccccc32)c1.

What is the InChIKey of 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is UHHBAMZGYLILBW-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H21FN4O2S/c1-17-5-4-6-21(13-17)29-25(33)16-32-15-18(22-7-2-3-8-23(22)32)14-24-26(34)31-27(35-24)30-20-11-9-19(28)10-12-20/h2-15H,16H2,1H3,(H,29,33)(H,30,31,34)/b24-14+.

What are the key properties of 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?

2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 484.56 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 137050983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).