(2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C20H15FN2O5S2 — CID 30180317

About (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

(2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 30180317) has the molecular formula C20H15FN2O5S2 and a molecular weight of 446.48 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 30180317
• Molecular Formula: C20H15FN2O5S2
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.04
• IUPAC Name: (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H15FN2O5S2/c21-15-7-5-13(6-8-15)11-17-19(25)22(20(29)30-17)10-9-18(24)28-12-14-3-1-2-4-16(14)23(26)27/h1-8,11H,9-10,12H2/b17-11+
• InChIKey: YETHYFPOSYMTSZ-GZTJUZNOSA-N
• XLogP: 4.07
• TPSA: 89.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 30180317) is (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)OCc1ccccc1[N+](=O)[O-].

What is the InChIKey of (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is YETHYFPOSYMTSZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H15FN2O5S2/c21-15-7-5-13(6-8-15)11-17-19(25)22(20(29)30-17)10-9-18(24)28-12-14-3-1-2-4-16(14)23(26)27/h1-8,11H,9-10,12H2/b17-11+.

What are the key properties of (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

(2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 446.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 30180317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).