4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

C27H24N4O2S — CID 126029967

About 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 126029967) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
• PubChem CID: 126029967
• Molecular Formula: C27H24N4O2S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.16
• IUPAC Name: 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
• SMILES: CN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N/c1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C27H24N4O2S/c1-30-26(32)25(17-23-13-14-24(33-23)20-7-5-19(18-28)6-8-20)34-27(30)29-21-9-11-22(12-10-21)31-15-3-2-4-16-31/h5-14,17H,2-4,15-16H2,1H3/b25-17-,29-27+
• InChIKey: LTXXQVJLMRLMKY-HQKGYENSSA-N
• XLogP: 6.04
• TPSA: 72.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?

The IUPAC name of 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 126029967) is 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

What is the SMILES notation for 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?

The canonical SMILES for 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is CN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N/c1ccc(N2CCCCC2)cc1.

What is the InChIKey of 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?

The InChIKey is LTXXQVJLMRLMKY-HQKGYENSSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-30-26(32)25(17-23-13-14-24(33-23)20-7-5-19(18-28)6-8-20)34-27(30)29-21-9-11-22(12-10-21)31-15-3-2-4-16-31/h5-14,17H,2-4,15-16H2,1H3/b25-17-,29-27+.

What are the key properties of 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?

4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 468.58 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[3-methyl-4-oxo-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126029967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).