2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C28H24FN3O3S2 — CID 126149733

About 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 126149733) has the molecular formula C28H24FN3O3S2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 126149733
• Molecular Formula: C28H24FN3O3S2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.12
• IUPAC Name: 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(CC(=O)NCc3cccs3)c12
• InChI: InChI=1S/C28H24FN3O3S2/c1-2-18-8-5-10-22-20(15-31(26(18)22)17-25(33)30-14-21-9-6-12-36-21)13-24-27(34)32(28(35)37-24)16-19-7-3-4-11-23(19)29/h3-13,15H,2,14,16-17H2,1H3,(H,30,33)/b24-13-
• InChIKey: MEXVIQNLYNAGLA-CFRMEGHHSA-N
• XLogP: 5.96
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 126149733) is 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(CC(=O)NCc3cccs3)c12.

What is the InChIKey of 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is MEXVIQNLYNAGLA-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H24FN3O3S2/c1-2-18-8-5-10-22-20(15-31(26(18)22)17-25(33)30-14-21-9-6-12-36-21)13-24-27(34)32(28(35)37-24)16-19-7-3-4-11-23(19)29/h3-13,15H,2,14,16-17H2,1H3,(H,30,33)/b24-13-.

What are the key properties of 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 533.65 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 126149733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).