(5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one

C23H19Cl3N2O2S — CID 126089923

About (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (PubChem CID 126089923) has the molecular formula C23H19Cl3N2O2S and a molecular weight of 493.84 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• PubChem CID: 126089923
• Molecular Formula: C23H19Cl3N2O2S
• Molecular Weight: 493.84 g/mol
• Exact Mass: 492.02
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• SMILES: C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1Cl
• InChI: InChI=1S/C23H19Cl3N2O2S/c1-4-9-30-21-18(25)10-15(11-19(21)26)12-20-22(29)28(13-14(2)3)23(31-20)27-17-7-5-16(24)6-8-17/h1,5-8,10-12,14H,9,13H2,2-3H3/b20-12-,27-23+
• InChIKey: VJWYGWWNRXNQGJ-IKKNYDNDSA-N
• XLogP: 6.92
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.84
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one (CID 126089923) is (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1Cl.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

The InChIKey is VJWYGWWNRXNQGJ-IKKNYDNDSA-N. The full InChI is InChI=1S/C23H19Cl3N2O2S/c1-4-9-30-21-18(25)10-15(11-19(21)26)12-20-22(29)28(13-14(2)3)23(31-20)27-17-7-5-16(24)6-8-17/h1,5-8,10-12,14H,9,13H2,2-3H3/b20-12-,27-23+.

What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

(5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 493.84 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 126089923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).