(5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one

C22H23ClN2O2S — CID 9485240

About (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one

(5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 9485240) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 9485240
• Molecular Formula: C22H23ClN2O2S
• Molecular Weight: 414.96 g/mol
• Exact Mass: 414.12
• IUPAC Name: (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\S/C(=C/c3cc(Cl)ccc3OC(C)C)C(=O)N2C)cc1C
• InChI: InChI=1S/C22H23ClN2O2S/c1-13(2)27-19-9-7-17(23)11-16(19)12-20-21(26)25(5)22(28-20)24-18-8-6-14(3)15(4)10-18/h6-13H,1-5H3/b20-12+,24-22-
• InChIKey: QIUTYRXZRJIQGB-SCTUZPNZSA-N
• XLogP: 5.98
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.96
LogP ≤ 5	5.98
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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 9485240) is (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C/c3cc(Cl)ccc3OC(C)C)C(=O)N2C)cc1C.

What is the InChIKey of (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is QIUTYRXZRJIQGB-SCTUZPNZSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-13(2)27-19-9-7-17(23)11-16(19)12-20-21(26)25(5)22(28-20)24-18-8-6-14(3)15(4)10-18/h6-13H,1-5H3/b20-12+,24-22-.

What are the key properties of (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

(5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 414.96 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 9485240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).