2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C24H18BrClN2O3S — CID 135486955

About 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135486955) has the molecular formula C24H18BrClN2O3S and a molecular weight of 529.84 g/mol. Its IUPAC name is 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135486955
• Molecular Formula: C24H18BrClN2O3S
• Molecular Weight: 529.84 g/mol
• Exact Mass: 527.99
• IUPAC Name: 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2S/C(=N/c3ccc(Br)cc3)NC2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C24H18BrClN2O3S/c1-30-21-12-15(6-11-20(21)31-14-16-4-2-3-5-19(16)26)13-22-23(29)28-24(32-22)27-18-9-7-17(25)8-10-18/h2-13H,14H2,1H3,(H,27,28,29)
• InChIKey: PBZKUBPJSZAXAD-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.84
LogP ≤ 5	6.58
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-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 135486955) is 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N/c3ccc(Br)cc3)NC2=O)ccc1OCc1ccccc1Cl.

What is the InChIKey of 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is PBZKUBPJSZAXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN2O3S/c1-30-21-12-15(6-11-20(21)31-14-16-4-2-3-5-19(16)26)13-22-23(29)28-24(32-22)27-18-9-7-17(25)8-10-18/h2-13H,14H2,1H3,(H,27,28,29).

What are the key properties of 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 529.84 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).