(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C20H16BrClN2O2S — CID 137118704

About (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137118704) has the molecular formula C20H16BrClN2O2S and a molecular weight of 463.78 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137118704
• Molecular Formula: C20H16BrClN2O2S
• Molecular Weight: 463.78 g/mol
• Exact Mass: 461.98
• IUPAC Name: (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2C)NC1=O
• InChI: InChI=1S/C20H16BrClN2O2S/c1-3-8-26-17-7-4-14(21)10-13(17)11-18-19(25)24-20(27-18)23-16-6-5-15(22)9-12(16)2/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b18-11-
• InChIKey: FVQYACNCDMJPHO-WQRHYEAKSA-N
• XLogP: 5.87
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.78
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137118704) is (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2C)NC1=O.

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

The InChIKey is FVQYACNCDMJPHO-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H16BrClN2O2S/c1-3-8-26-17-7-4-14(21)10-13(17)11-18-19(25)24-20(27-18)23-16-6-5-15(22)9-12(16)2/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b18-11-.

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

(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 463.78 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).