3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C21H15FN2O4S2 — CID 1324162

IUPAC3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S
InChIInChI=1S/C21H15FN2O4S2/c22-13-7-5-12(6-8-13)11-24-15-4-2-1-3-14(15)17(19(24)27)18-20(28)23(21(29)30-18)10-9-16(25)26/h1-8H,9-11H2,(H,25,26)/b18-17+
InChIKeyMVYLJOUQPCCUQZ-ISLYRVAYSA-N
MW442.49 g/mol
LogP3.42
Rot. Bonds5

About 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 1324162) has the molecular formula C21H15FN2O4S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID1324162
Molecular FormulaC21H15FN2O4S2
Molecular Weight442.49 g/mol
Exact Mass442.05
IUPAC Name3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S
InChIInChI=1S/C21H15FN2O4S2/c22-13-7-5-12(6-8-13)11-24-15-4-2-1-3-14(15)17(19(24)27)18-20(28)23(21(29)30-18)10-9-16(25)26/h1-8H,9-11H2,(H,25,26)/b18-17+
InChIKeyMVYLJOUQPCCUQZ-ISLYRVAYSA-N
XLogP3.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 1324162) is 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S.
What is the InChIKey of 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is MVYLJOUQPCCUQZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H15FN2O4S2/c22-13-7-5-12(6-8-13)11-24-15-4-2-1-3-14(15)17(19(24)27)18-20(28)23(21(29)30-18)10-9-16(25)26/h1-8H,9-11H2,(H,25,26)/b18-17+.
What are the key properties of 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 442.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 1324162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).