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

C28H23FN4O3S — CID 137139609

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

2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 137139609) has the molecular formula C28H23FN4O3S and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 137139609
• Molecular Formula: C28H23FN4O3S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.15
• IUPAC Name: 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)S2)cc1
• InChI: InChI=1S/C28H23FN4O3S/c1-2-36-22-13-11-21(12-14-22)31-28-32-27(35)25(37-28)15-18-16-33(24-6-4-3-5-23(18)24)17-26(34)30-20-9-7-19(29)8-10-20/h3-16H,2,17H2,1H3,(H,30,34)(H,31,32,35)/b25-15+
• InChIKey: RNZSRQGSRSGWHG-MFKUBSTISA-N
• XLogP: 5.71
• TPSA: 84.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide (CID 137139609) is 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)S2)cc1.

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

The InChIKey is RNZSRQGSRSGWHG-MFKUBSTISA-N. The full InChI is InChI=1S/C28H23FN4O3S/c1-2-36-22-13-11-21(12-14-22)31-28-32-27(35)25(37-28)15-18-16-33(24-6-4-3-5-23(18)24)17-26(34)30-20-9-7-19(29)8-10-20/h3-16H,2,17H2,1H3,(H,30,34)(H,31,32,35)/b25-15+.

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

2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 514.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 137139609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).