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

C29H29N3O3S — CID 18875264

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

(2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (PubChem CID 18875264) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 18875264
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: (2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(C(C)C)cc3)C2=O)cc1C
• InChI: InChI=1S/C29H29N3O3S/c1-18(2)22-9-11-23(12-10-22)32-28(34)26(15-21-8-7-19(3)20(4)14-21)36-29(32)25(16-30)27(33)31-17-24-6-5-13-35-24/h5-14,18,26H,15,17H2,1-4H3,(H,31,33)/b29-25-
• InChIKey: UUDSEBBOHCVNBN-GNVQSUKOSA-N
• XLogP: 5.76
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.76
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-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (CID 18875264) is (2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is Cc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(C(C)C)cc3)C2=O)cc1C.

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

The InChIKey is UUDSEBBOHCVNBN-GNVQSUKOSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-18(2)22-9-11-23(12-10-22)32-28(34)26(15-21-8-7-19(3)20(4)14-21)36-29(32)25(16-30)27(33)31-17-24-6-5-13-35-24/h5-14,18,26H,15,17H2,1-4H3,(H,31,33)/b29-25-.

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

(2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 499.64 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 18875264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).