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

C25H20BrClN2O3S — CID 135844353

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

(5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135844353) has the molecular formula C25H20BrClN2O3S and a molecular weight of 543.87 g/mol. Its IUPAC name is (5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135844353
• Molecular Formula: C25H20BrClN2O3S
• Molecular Weight: 543.87 g/mol
• Exact Mass: 542.01
• IUPAC Name: (5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccccc3Br)NC2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H20BrClN2O3S/c1-2-31-22-13-16(11-12-21(22)32-15-17-7-3-5-9-19(17)27)14-23-24(30)29-25(33-23)28-20-10-6-4-8-18(20)26/h3-14H,2,15H2,1H3,(H,28,29,30)/b23-14-
• InChIKey: ZVGLERFGRQDERT-UCQKPKSFSA-N
• XLogP: 6.97
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.87
LogP ≤ 5	6.97
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 (5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 135844353) is (5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccccc3Br)NC2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is ZVGLERFGRQDERT-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H20BrClN2O3S/c1-2-31-22-13-16(11-12-21(22)32-15-17-7-3-5-9-19(17)27)14-23-24(30)29-25(33-23)28-20-10-6-4-8-18(20)26/h3-14H,2,15H2,1H3,(H,28,29,30)/b23-14-.

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

(5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 543.87 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135844353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).