(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one

C24H17BrClN3O5S — CID 137063764

About (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137063764) has the molecular formula C24H17BrClN3O5S and a molecular weight of 574.84 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137063764
• Molecular Formula: C24H17BrClN3O5S
• Molecular Weight: 574.84 g/mol
• Exact Mass: 572.98
• IUPAC Name: (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C24H17BrClN3O5S/c1-33-20-10-15(9-17(25)22(20)34-13-14-5-3-2-4-6-14)11-21-23(30)28-24(35-21)27-19-8-7-16(29(31)32)12-18(19)26/h2-12H,13H2,1H3,(H,27,28,30)/b21-11+
• InChIKey: KXUJSERHMJSMKW-SRZZPIQSSA-N
• XLogP: 6.49
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.84
LogP ≤ 5	6.49
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-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137063764) is (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(Br)c1OCc1ccccc1.

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

The InChIKey is KXUJSERHMJSMKW-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H17BrClN3O5S/c1-33-20-10-15(9-17(25)22(20)34-13-14-5-3-2-4-6-14)11-21-23(30)28-24(35-21)27-19-8-7-16(29(31)32)12-18(19)26/h2-12H,13H2,1H3,(H,27,28,30)/b21-11+.

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

(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 574.84 g/mol, XLogP of 6.49, 7 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-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).