(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

C25H17BrFN3O2S — CID 98158123

About (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (PubChem CID 98158123) has the molecular formula C25H17BrFN3O2S and a molecular weight of 522.40 g/mol. Its IUPAC name is (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• PubChem CID: 98158123
• Molecular Formula: C25H17BrFN3O2S
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.02
• IUPAC Name: (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• SMILES: N#C/C(C(=O)Nc1ccccc1)=C1/S[C@@H](Cc2ccc(F)cc2)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C25H17BrFN3O2S/c26-17-8-12-20(13-9-17)30-24(32)22(14-16-6-10-18(27)11-7-16)33-25(30)21(15-28)23(31)29-19-4-2-1-3-5-19/h1-13,22H,14H2,(H,29,31)/b25-21-/t22-/m0/s1
• InChIKey: ZDSPKCAVXZRTKC-JSIHEXFSSA-N
• XLogP: 5.65
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The IUPAC name of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (CID 98158123) is (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

What is the SMILES notation for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The canonical SMILES for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is N#C/C(C(=O)Nc1ccccc1)=C1/S[C@@H](Cc2ccc(F)cc2)C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The InChIKey is ZDSPKCAVXZRTKC-JSIHEXFSSA-N. The full InChI is InChI=1S/C25H17BrFN3O2S/c26-17-8-12-20(13-9-17)30-24(32)22(14-16-6-10-18(27)11-7-16)33-25(30)21(15-28)23(31)29-19-4-2-1-3-5-19/h1-13,22H,14H2,(H,29,31)/b25-21-/t22-/m0/s1.

What are the key properties of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide has a molecular weight of 522.40 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is sourced from PubChem (CID 98158123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).