3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

C22H17FN4O4S4 — CID 2834500

IUPAC3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H17FN4O4S4/c23-15-3-1-14(2-4-15)13-18-20(29)27(22(32)34-18)11-9-19(28)25-16-5-7-17(8-6-16)35(30,31)26-21-24-10-12-33-21/h1-8,10,12-13H,9,11H2,(H,24,26)(H,25,28)
InChIKeyYWAXALCWOCNRPE-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.31
Rot. Bonds8

About 3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 2834500) has the molecular formula C22H17FN4O4S4 and a molecular weight of 548.67 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
PubChem CID2834500
Molecular FormulaC22H17FN4O4S4
Molecular Weight548.67 g/mol
Exact Mass548.01
IUPAC Name3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H17FN4O4S4/c23-15-3-1-14(2-4-15)13-18-20(29)27(22(32)34-18)11-9-19(28)25-16-5-7-17(8-6-16)35(30,31)26-21-24-10-12-33-21/h1-8,10,12-13H,9,11H2,(H,24,26)(H,25,28)
InChIKeyYWAXALCWOCNRPE-UHFFFAOYSA-N
XLogP4.31
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (CID 2834500) is 3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is O=C(CCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is YWAXALCWOCNRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4S4/c23-15-3-1-14(2-4-15)13-18-20(29)27(22(32)34-18)11-9-19(28)25-16-5-7-17(8-6-16)35(30,31)26-21-24-10-12-33-21/h1-8,10,12-13H,9,11H2,(H,24,26)(H,25,28).
What are the key properties of 3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 548.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 2834500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).