2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C27H20Cl3N3O2S — CID 126087995

About 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126087995) has the molecular formula C27H20Cl3N3O2S and a molecular weight of 556.90 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126087995
• Molecular Formula: C27H20Cl3N3O2S
• Molecular Weight: 556.90 g/mol
• Exact Mass: 555.03
• IUPAC Name: 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C27H20Cl3N3O2S/c1-2-11-33-26(34)24(36-27(33)32-21-9-7-20(28)8-10-21)14-17-12-22(29)25(23(30)13-17)35-16-19-6-4-3-5-18(19)15-31/h3-10,12-14H,2,11,16H2,1H3/b24-14-,32-27+
• InChIKey: HIBSOKRSXKAEJU-JBGAJYKMSA-N
• XLogP: 8.11
• TPSA: 65.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.90
LogP ≤ 5	8.11
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-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126087995) is 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1.

What is the InChIKey of 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is HIBSOKRSXKAEJU-JBGAJYKMSA-N. The full InChI is InChI=1S/C27H20Cl3N3O2S/c1-2-11-33-26(34)24(36-27(33)32-21-9-7-20(28)8-10-21)14-17-12-22(29)25(23(30)13-17)35-16-19-6-4-3-5-18(19)15-31/h3-10,12-14H,2,11,16H2,1H3/b24-14-,32-27+.

What are the key properties of 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 556.90 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dichloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126087995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).