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

C30H29N3O2S — CID 42496956

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

(2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (PubChem CID 42496956) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• PubChem CID: 42496956
• Molecular Formula: C30H29N3O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.20
• IUPAC Name: (2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• SMILES: CCCCc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)Nc3ccccc3)N(c3ccccc3C)C2=O)cc1
• InChI: InChI=1S/C30H29N3O2S/c1-3-4-11-22-15-17-23(18-16-22)19-27-29(35)33(26-14-9-8-10-21(26)2)30(36-27)25(20-31)28(34)32-24-12-6-5-7-13-24/h5-10,12-18,27H,3-4,11,19H2,1-2H3,(H,32,34)/b30-25-/t27-/m0/s1
• InChIKey: FOGNDZAHBFTSMJ-SFJGOQPCSA-N
• XLogP: 6.40
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	6.40
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)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The IUPAC name of (2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (CID 42496956) is (2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

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

The canonical SMILES for (2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is CCCCc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)Nc3ccccc3)N(c3ccccc3C)C2=O)cc1.

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

The InChIKey is FOGNDZAHBFTSMJ-SFJGOQPCSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-3-4-11-22-15-17-23(18-16-22)19-27-29(35)33(26-14-9-8-10-21(26)2)30(36-27)25(20-31)28(34)32-24-12-6-5-7-13-24/h5-10,12-18,27H,3-4,11,19H2,1-2H3,(H,32,34)/b30-25-/t27-/m0/s1.

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

(2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide has a molecular weight of 495.65 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is sourced from PubChem (CID 42496956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).