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

C24H17BrClFN2O3S — CID 4528386

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

3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 4528386) has the molecular formula C24H17BrClFN2O3S and a molecular weight of 547.83 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• PubChem CID: 4528386
• Molecular Formula: C24H17BrClFN2O3S
• Molecular Weight: 547.83 g/mol
• Exact Mass: 545.98
• IUPAC Name: 3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\SC(=Cc2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C24H17BrClFN2O3S/c1-31-20-11-14(10-18(26)22(20)32-13-15-4-2-3-5-19(15)27)12-21-23(30)29(24(28)33-21)17-8-6-16(25)7-9-17/h2-12,28H,13H2,1H3/b21-12?,28-24-
• InChIKey: OAGOYOWSBVIMFV-BJGAFVCRSA-N
• XLogP: 6.88
• TPSA: 62.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	6.88
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 3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 4528386) is 3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C(=O)N1c1ccc(Br)cc1.

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

The InChIKey is OAGOYOWSBVIMFV-BJGAFVCRSA-N. The full InChI is InChI=1S/C24H17BrClFN2O3S/c1-31-20-11-14(10-18(26)22(20)32-13-15-4-2-3-5-19(15)27)12-21-23(30)29(24(28)33-21)17-8-6-16(25)7-9-17/h2-12,28H,13H2,1H3/b21-12?,28-24-.

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

3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 547.83 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4528386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).