4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate

C31H21N4O9S- — CID 9498224

About 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate

4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 9498224) has the molecular formula C31H21N4O9S- and a molecular weight of 625.60 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate
• PubChem CID: 9498224
• Molecular Formula: C31H21N4O9S-
• Molecular Weight: 625.60 g/mol
• Exact Mass: 625.10
• IUPAC Name: 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C31H22N4O9S/c1-43-27-15-20(9-13-26(27)44-25-14-12-23(34(39)40)17-24(25)35(41)42)16-28-29(36)33(18-19-7-10-21(11-8-19)30(37)38)31(45-28)32-22-5-3-2-4-6-22/h2-17H,18H2,1H3,(H,37,38)/p-1/b28-16-,32-31-
• InChIKey: XUGUZBSBUFLANJ-GHMGMLMRSA-M
• XLogP: 5.47
• TPSA: 177.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate?

The IUPAC name of 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate (CID 9498224) is 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate.

What is the SMILES notation for 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate?

The canonical SMILES for 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate is COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate?

The InChIKey is XUGUZBSBUFLANJ-GHMGMLMRSA-M. The full InChI is InChI=1S/C31H22N4O9S/c1-43-27-15-20(9-13-26(27)44-25-14-12-23(34(39)40)17-24(25)35(41)42)16-28-29(36)33(18-19-7-10-21(11-8-19)30(37)38)31(45-28)32-22-5-3-2-4-6-22/h2-17H,18H2,1H3,(H,37,38)/p-1/b28-16-,32-31-.

What are the key properties of 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate?

4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 625.60 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 9498224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).