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

C24H18BrN3O4S — CID 137019984

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

(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137019984) has the molecular formula C24H18BrN3O4S and a molecular weight of 524.40 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137019984
• Molecular Formula: C24H18BrN3O4S
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.02
• IUPAC Name: (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc([N+](=O)[O-])ccc1/N=C1/NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2)S1
• InChI: InChI=1S/C24H18BrN3O4S/c1-15-11-19(28(30)31)8-9-20(15)26-24-27-23(29)22(33-24)13-17-12-18(25)7-10-21(17)32-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,26,27,29)/b22-13+
• InChIKey: SMDQTXJMOGHZDQ-LPYMAVHISA-N
• XLogP: 6.14
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137019984) is (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one is Cc1cc([N+](=O)[O-])ccc1/N=C1/NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2)S1.

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

The InChIKey is SMDQTXJMOGHZDQ-LPYMAVHISA-N. The full InChI is InChI=1S/C24H18BrN3O4S/c1-15-11-19(28(30)31)8-9-20(15)26-24-27-23(29)22(33-24)13-17-12-18(25)7-10-21(17)32-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,26,27,29)/b22-13+.

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

(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 524.40 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137019984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).