(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one

C29H21BrClN3O5S — CID 137063441

About (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137063441) has the molecular formula C29H21BrClN3O5S and a molecular weight of 638.93 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137063441
• Molecular Formula: C29H21BrClN3O5S
• Molecular Weight: 638.93 g/mol
• Exact Mass: 637.01
• IUPAC Name: (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H21BrClN3O5S/c1-2-38-25-13-17(12-22(30)27(25)39-16-19-8-5-7-18-6-3-4-9-21(18)19)14-26-28(35)33-29(40-26)32-23-11-10-20(31)15-24(23)34(36)37/h3-15H,2,16H2,1H3,(H,32,33,35)/b26-14+
• InChIKey: APYXEBZOJRSWRG-VULFUBBASA-N
• XLogP: 8.03
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137063441) is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is APYXEBZOJRSWRG-VULFUBBASA-N. The full InChI is InChI=1S/C29H21BrClN3O5S/c1-2-38-25-13-17(12-22(30)27(25)39-16-19-8-5-7-18-6-3-4-9-21(18)19)14-26-28(35)33-29(40-26)32-23-11-10-20(31)15-24(23)34(36)37/h3-15H,2,16H2,1H3,(H,32,33,35)/b26-14+.

What are the key properties of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 638.93 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).