2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

C27H23N3O4S — CID 4561595

About 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 4561595) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
• PubChem CID: 4561595
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
• SMILES: COc1ccc(CN2C(=O)C(=Cc3ccc(OCC#N)c(OC)c3)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C27H23N3O4S/c1-32-22-11-8-19(9-12-22)18-30-26(31)25(35-27(30)29-21-6-4-3-5-7-21)17-20-10-13-23(34-15-14-28)24(16-20)33-2/h3-13,16-17H,15,18H2,1-2H3/b25-17?,29-27-
• InChIKey: VIIYSJXTTXYLTA-UMCQNWBNSA-N
• XLogP: 5.41
• TPSA: 84.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?

The IUPAC name of 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 4561595) is 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is COc1ccc(CN2C(=O)C(=Cc3ccc(OCC#N)c(OC)c3)S/C2=N\c2ccccc2)cc1.

What is the InChIKey of 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?

The InChIKey is VIIYSJXTTXYLTA-UMCQNWBNSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-32-22-11-8-19(9-12-22)18-30-26(31)25(35-27(30)29-21-6-4-3-5-7-21)17-20-10-13-23(34-15-14-28)24(16-20)33-2/h3-13,16-17H,15,18H2,1-2H3/b25-17?,29-27-.

What are the key properties of 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?

2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 485.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 4561595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).