5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one

C21H19ClN2O3S — CID 3840132

About 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one

5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 3840132) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 3840132
• Molecular Formula: C21H19ClN2O3S
• Molecular Weight: 414.91 g/mol
• Exact Mass: 414.08
• IUPAC Name: 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(C=C2S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc1Cl
• InChI: InChI=1S/C21H19ClN2O3S/c1-4-11-27-18-10-5-14(12-17(18)22)13-19-20(25)24(2)21(28-19)23-15-6-8-16(26-3)9-7-15/h4-10,12-13H,1,11H2,2-3H3/b19-13?,23-21-
• InChIKey: OZROZBHDTSYFCZ-XATNNYDJSA-N
• XLogP: 5.15
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.91
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 3840132) is 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one is C=CCOc1ccc(C=C2S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc1Cl.

What is the InChIKey of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is OZROZBHDTSYFCZ-XATNNYDJSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-4-11-27-18-10-5-14(12-17(18)22)13-19-20(25)24(2)21(28-19)23-15-6-8-16(26-3)9-7-15/h4-10,12-13H,1,11H2,2-3H3/b19-13?,23-21-.

What are the key properties of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 414.91 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3840132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).