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

C18H14BrClN2O2S — CID 135448786

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

(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135448786) has the molecular formula C18H14BrClN2O2S and a molecular weight of 437.75 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135448786
• Molecular Formula: C18H14BrClN2O2S
• Molecular Weight: 437.75 g/mol
• Exact Mass: 435.96
• IUPAC Name: (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc(Cl)c2C)NC1=O
• InChI: InChI=1S/C18H14BrClN2O2S/c1-10-13(20)4-3-5-14(10)21-18-22-17(23)16(25-18)9-11-8-12(19)6-7-15(11)24-2/h3-9H,1-2H3,(H,21,22,23)/b16-9-
• InChIKey: RZJJOTLNKDOYAX-SXGWCWSVSA-N
• XLogP: 5.31
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.75
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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 (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135448786) is (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc(Cl)c2C)NC1=O.

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

The InChIKey is RZJJOTLNKDOYAX-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H14BrClN2O2S/c1-10-13(20)4-3-5-14(10)21-18-22-17(23)16(25-18)9-11-8-12(19)6-7-15(11)24-2/h3-9H,1-2H3,(H,21,22,23)/b16-9-.

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

(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 437.75 g/mol, XLogP of 5.31, 3 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-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135448786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).