4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

C22H20FN3O3S2 — CID 4760573

IUPAC4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H20FN3O3S2/c1-14-4-6-15(7-5-14)13-18-21(29)26(22(30)31-18)12-2-3-19(27)24-25-20(28)16-8-10-17(23)11-9-16/h4-11,13H,2-3,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyMMBNONYXOBWFPG-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.58
Rot. Bonds6

About 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 4760573) has the molecular formula C22H20FN3O3S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
PubChem CID4760573
Molecular FormulaC22H20FN3O3S2
Molecular Weight457.55 g/mol
Exact Mass457.09
IUPAC Name4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H20FN3O3S2/c1-14-4-6-15(7-5-14)13-18-21(29)26(22(30)31-18)12-2-3-19(27)24-25-20(28)16-8-10-17(23)11-9-16/h4-11,13H,2-3,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyMMBNONYXOBWFPG-UHFFFAOYSA-N
XLogP3.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420
N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide
CID 4759029
2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4762438
N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide
CID 20995076
4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4757763
N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide
CID 4755871
4-[4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 3671752
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334
4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4756133
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508
6-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
CID 16630727
N-(4-hydroxyphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203342

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 4760573) is 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is Cc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The InChIKey is MMBNONYXOBWFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S2/c1-14-4-6-15(7-5-14)13-18-21(29)26(22(30)31-18)12-2-3-19(27)24-25-20(28)16-8-10-17(23)11-9-16/h4-11,13H,2-3,12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 457.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 4760573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).