2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C₁₉H₁₇ClN₂O₃S — CID 135485216

About 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135485216) has the molecular formula C₁₉H₁₇ClN₂O₃S and a molecular weight of 388.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135485216
• Molecular Formula: C₁₉H₁₇ClN₂O₃S
• Molecular Weight: 388.88 g/mol
• Exact Mass: 388.06
• IUPAC Name: 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(OC)c(C=C2S/C(=N/c3cccc(Cl)c3C)NC2=O)c1
• InChI: InChI=1S/C19H17ClN2O3S/c1-11-14(20)5-4-6-15(11)21-19-22-18(23)17(26-19)10-12-9-13(24-2)7-8-16(12)25-3/h4-10H,1-3H3,(H,21,22,23)
• InChIKey: JOIXXOSDLBQECH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.88
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
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-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135485216) is 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(OC)c(C=C2S/C(=N/c3cccc(Cl)c3C)NC2=O)c1.

What is the InChIKey of 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is JOIXXOSDLBQECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-11-14(20)5-4-6-15(11)21-19-22-18(23)17(26-19)10-12-9-13(24-2)7-8-16(12)25-3/h4-10H,1-3H3,(H,21,22,23).

What are the key properties of 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 388.88 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135485216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135485216 — identifiers, structure, computed properties (public domain)

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