2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C23H18F3N3O3S2 — CID 1390004

About 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1390004) has the molecular formula C23H18F3N3O3S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 1390004
• Molecular Formula: C23H18F3N3O3S2
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.07
• IUPAC Name: 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S
• InChI: InChI=1S/C23H18F3N3O3S2/c1-2-10-28-21(32)19(34-22(28)33)18-15-8-3-4-9-16(15)29(20(18)31)12-17(30)27-14-7-5-6-13(11-14)23(24,25)26/h3-9,11H,2,10,12H2,1H3,(H,27,30)
• InChIKey: WRKHEFGMDMKAKK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1390004) is 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S.

What is the InChIKey of 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is WRKHEFGMDMKAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S2/c1-2-10-28-21(32)19(34-22(28)33)18-15-8-3-4-9-16(15)29(20(18)31)12-17(30)27-14-7-5-6-13(11-14)23(24,25)26/h3-9,11H,2,10,12H2,1H3,(H,27,30).

What are the key properties of 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 505.54 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1390004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).