(2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene

C22H23Cl2N3O3S — CID 142246617

About (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene

(2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene (PubChem CID 142246617) has the molecular formula C22H23Cl2N3O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene.

Molecular Properties

• Compound Name: (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene
• PubChem CID: 142246617
• Molecular Formula: C22H23Cl2N3O3S
• Molecular Weight: 480.42 g/mol
• Exact Mass: 479.08
• IUPAC Name: (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene
• SMILES: CCO/C1=C/C=C\C=C/CC1.CNC(=O)/C=C1\S/C(=N\c2c(Cl)cccc2Cl)NC1=O
• InChI: InChI=1S/C12H9Cl2N3O2S.C10H14O/c1-15-9(18)5-8-11(19)17-12(20-8)16-10-6(13)3-2-4-7(10)14;1-2-11-10-8-6-4-3-5-7-9-10/h2-5H,1H3,(H,15,18)(H,16,17,19);3-6,8H,2,7,9H2,1H3/b8-5-;5-3-,6-4-,10-8+
• InChIKey: RXGMNBBXCMJZLB-PRFIVHKPSA-N
• XLogP: 5.29
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.42
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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 (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene?

The IUPAC name of (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene (CID 142246617) is (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene.

What is the SMILES notation for (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene?

The canonical SMILES for (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene is CCO/C1=C/C=C\C=C/CC1.CNC(=O)/C=C1\S/C(=N\c2c(Cl)cccc2Cl)NC1=O.

What is the InChIKey of (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene?

The InChIKey is RXGMNBBXCMJZLB-PRFIVHKPSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2S.C10H14O/c1-15-9(18)5-8-11(19)17-12(20-8)16-10-6(13)3-2-4-7(10)14;1-2-11-10-8-6-4-3-5-7-9-10/h2-5H,1H3,(H,15,18)(H,16,17,19);3-6,8H,2,7,9H2,1H3/b8-5-;5-3-,6-4-,10-8+.

What are the key properties of (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene?

(2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene has a molecular weight of 480.42 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-N-methylacetamide;(1E,3Z,5Z)-1-ethoxycycloocta-1,3,5-triene is sourced from PubChem (CID 142246617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).