2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C16H17N5O6S — CID 168620871

About 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620871) has the molecular formula C16H17N5O6S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 168620871
• Molecular Formula: C16H17N5O6S
• Molecular Weight: 407.41 g/mol
• Exact Mass: 407.09
• IUPAC Name: 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: O=C(O)CC1SC(=NN=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)NC1=O
• InChI: InChI=1S/C16H17N5O6S/c22-14(23)8-13-15(24)18-16(28-13)19-17-9-10-1-2-11(12(7-10)21(25)26)20-3-5-27-6-4-20/h1-2,7,9,13H,3-6,8H2,(H,22,23)(H,18,19,24)
• InChIKey: ZKWGYFYLIJTXFP-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 146.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.41
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620871) is 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)NC1=O.

What is the InChIKey of 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is ZKWGYFYLIJTXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O6S/c22-14(23)8-13-15(24)18-16(28-13)19-17-9-10-1-2-11(12(7-10)21(25)26)20-3-5-27-6-4-20/h1-2,7,9,13H,3-6,8H2,(H,22,23)(H,18,19,24).

What are the key properties of 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 407.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).