(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide

C30H31N3O3S — CID 18875235

About (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide

(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide (PubChem CID 18875235) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 18875235
• Molecular Formula: C30H31N3O3S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.21
• IUPAC Name: (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
• SMILES: CCCCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(CC)cc3)C2=O)cc1
• InChI: InChI=1S/C30H31N3O3S/c1-3-5-7-22-9-11-23(12-10-22)18-27-29(35)33(24-15-13-21(4-2)14-16-24)30(37-27)26(19-31)28(34)32-20-25-8-6-17-36-25/h6,8-17,27H,3-5,7,18,20H2,1-2H3,(H,32,34)/b30-26-
• InChIKey: FCANZKAJJZQTOU-BXVZCJGGSA-N
• XLogP: 5.93
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide (CID 18875235) is (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide is CCCCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(CC)cc3)C2=O)cc1.

What is the InChIKey of (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

The InChIKey is FCANZKAJJZQTOU-BXVZCJGGSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-3-5-7-22-9-11-23(12-10-22)18-27-29(35)33(24-15-13-21(4-2)14-16-24)30(37-27)26(19-31)28(34)32-20-25-8-6-17-36-25/h6,8-17,27H,3-5,7,18,20H2,1-2H3,(H,32,34)/b30-26-.

What are the key properties of (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide has a molecular weight of 513.66 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 18875235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).