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

C20H15Cl2N3O2S — CID 137063961

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

2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 137063961) has the molecular formula C20H15Cl2N3O2S and a molecular weight of 432.33 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
• PubChem CID: 137063961
• Molecular Formula: C20H15Cl2N3O2S
• Molecular Weight: 432.33 g/mol
• Exact Mass: 431.03
• IUPAC Name: 2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(Cl)c3)S2)cc1
• InChI: InChI=1S/C20H15Cl2N3O2S/c1-2-12-3-5-14(6-4-12)24-20-25-19(26)17(28-20)11-13-9-15(21)18(16(22)10-13)27-8-7-23/h3-6,9-11H,2,8H2,1H3,(H,24,25,26)/b17-11-
• InChIKey: GUERVOQCJPXSHX-BOPFTXTBSA-N
• XLogP: 5.35
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.33
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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 2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?

The IUPAC name of 2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 137063961) is 2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

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

The canonical SMILES for 2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(Cl)c3)S2)cc1.

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

The InChIKey is GUERVOQCJPXSHX-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2S/c1-2-12-3-5-14(6-4-12)24-20-25-19(26)17(28-20)11-13-9-15(21)18(16(22)10-13)27-8-7-23/h3-6,9-11H,2,8H2,1H3,(H,24,25,26)/b17-11-.

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

2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 432.33 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 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-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 137063961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).