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

C24H17Cl2N3O3S — CID 98158075

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

(2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (PubChem CID 98158075) has the molecular formula C24H17Cl2N3O3S and a molecular weight of 498.39 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 98158075
• Molecular Formula: C24H17Cl2N3O3S
• Molecular Weight: 498.39 g/mol
• Exact Mass: 497.04
• IUPAC Name: (2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
• SMILES: N#C/C(C(=O)NCc1ccco1)=C1/S[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C24H17Cl2N3O3S/c25-19-9-8-15(11-20(19)26)12-21-23(31)29(16-5-2-1-3-6-16)24(33-21)18(13-27)22(30)28-14-17-7-4-10-32-17/h1-11,21H,12,14H2,(H,28,30)/b24-18-/t21-/m0/s1
• InChIKey: BJXIWIZOIBIGIK-JHGYQWQCSA-N
• XLogP: 5.33
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.39
LogP ≤ 5	5.33
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-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (CID 98158075) is (2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is N#C/C(C(=O)NCc1ccco1)=C1/S[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1.

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

The InChIKey is BJXIWIZOIBIGIK-JHGYQWQCSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3S/c25-19-9-8-15(11-20(19)26)12-21-23(31)29(16-5-2-1-3-6-16)24(33-21)18(13-27)22(30)28-14-17-7-4-10-32-17/h1-11,21H,12,14H2,(H,28,30)/b24-18-/t21-/m0/s1.

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

(2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 498.39 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 98158075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).