2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile

C26H30N4OS — CID 5186244

About 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile

2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile (PubChem CID 5186244) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
• PubChem CID: 5186244
• Molecular Formula: C26H30N4OS
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.21
• IUPAC Name: 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
• SMILES: N#CCn1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c2ccccc21
• InChI: InChI=1S/C26H30N4OS/c27-15-16-29-18-19(22-13-7-8-14-23(22)29)17-24-25(31)30(21-11-5-2-6-12-21)26(32-24)28-20-9-3-1-4-10-20/h7-8,13-14,17-18,20-21H,1-6,9-12,16H2/b24-17?,28-26-
• InChIKey: WSWYJFNRPPEDKV-AQXNVXIFSA-N
• XLogP: 6.10
• TPSA: 61.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile?

The IUPAC name of 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile (CID 5186244) is 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile.

What is the SMILES notation for 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile?

The canonical SMILES for 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile is N#CCn1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c2ccccc21.

What is the InChIKey of 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile?

The InChIKey is WSWYJFNRPPEDKV-AQXNVXIFSA-N. The full InChI is InChI=1S/C26H30N4OS/c27-15-16-29-18-19(22-13-7-8-14-23(22)29)17-24-25(31)30(21-11-5-2-6-12-21)26(32-24)28-20-9-3-1-4-10-20/h7-8,13-14,17-18,20-21H,1-6,9-12,16H2/b24-17?,28-26-.

What are the key properties of 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile?

2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile has a molecular weight of 446.62 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 5186244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).