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

C25H20BrClN2O3S — CID 137074776

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137074776) has the molecular formula C25H20BrClN2O3S and a molecular weight of 543.87 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 137074776
• Molecular Formula: C25H20BrClN2O3S
• Molecular Weight: 543.87 g/mol
• Exact Mass: 542.01
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H20BrClN2O3S/c1-2-31-21-13-17(12-20(27)23(21)32-15-16-8-10-18(26)11-9-16)14-22-24(30)29-25(33-22)28-19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,29,30)/b22-14-
• InChIKey: QSZPMEQDZBYWOG-HMAPJEAMSA-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': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137074776) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1.

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

The InChIKey is QSZPMEQDZBYWOG-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H20BrClN2O3S/c1-2-31-21-13-17(12-20(27)23(21)32-15-16-8-10-18(26)11-9-16)14-22-24(30)29-25(33-22)28-19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,29,30)/b22-14-.

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-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)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137074776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).