2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile

C25H18N4O2S — CID 4675388

About 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile

2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile (PubChem CID 4675388) has the molecular formula C25H18N4O2S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
• PubChem CID: 4675388
• Molecular Formula: C25H18N4O2S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.12
• IUPAC Name: 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
• SMILES: N#CCn1cc(C=C2S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21
• InChI: InChI=1S/C25H18N4O2S/c26-12-13-28-16-18(21-10-4-5-11-22(21)28)15-23-24(30)29(17-20-9-6-14-31-20)25(32-23)27-19-7-2-1-3-8-19/h1-11,14-16H,13,17H2/b23-15?,27-25-
• InChIKey: BISMDSGRDIENSB-WTNMUKLWSA-N
• XLogP: 5.56
• TPSA: 74.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile?

The IUPAC name of 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile (CID 4675388) is 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile is N#CCn1cc(C=C2S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21.

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

The InChIKey is BISMDSGRDIENSB-WTNMUKLWSA-N. The full InChI is InChI=1S/C25H18N4O2S/c26-12-13-28-16-18(21-10-4-5-11-22(21)28)15-23-24(30)29(17-20-9-6-14-31-20)25(32-23)27-19-7-2-1-3-8-19/h1-11,14-16H,13,17H2/b23-15?,27-25-.

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

2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile has a molecular weight of 438.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 4675388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).