N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C20H15FN4O3S2 — CID 4897890

IUPACN-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)Nc1cccc2nonc12
InChIInChI=1S/C20H15FN4O3S2/c21-13-8-6-12(7-9-13)11-16-19(27)25(20(29)30-16)10-2-5-17(26)22-14-3-1-4-15-18(14)24-28-23-15/h1,3-4,6-9,11H,2,5,10H2,(H,22,26)
InChIKeyZPGPUNWYNZQKIO-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.98
Rot. Bonds6

About N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4897890) has the molecular formula C20H15FN4O3S2 and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID4897890
Molecular FormulaC20H15FN4O3S2
Molecular Weight442.50 g/mol
Exact Mass442.06
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)Nc1cccc2nonc12
InChIInChI=1S/C20H15FN4O3S2/c21-13-8-6-12(7-9-13)11-16-19(27)25(20(29)30-16)10-2-5-17(26)22-14-3-1-4-15-18(14)24-28-23-15/h1,3-4,6-9,11H,2,5,10H2,(H,22,26)
InChIKeyZPGPUNWYNZQKIO-UHFFFAOYSA-N
XLogP3.98
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide 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-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6237286
N-(2,1,3-benzoxadiazol-4-yl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4974042
N-(2,1,3-benzoxadiazol-4-yl)-6-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4870331
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6222291
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6227086
N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 19244810
N-(2,1,3-benzoxadiazol-4-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 56730821
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
4-[4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 3671752
N-(4-hydroxyphenyl)-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630298
N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1343996
4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)butanamide
CID 1349426

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4897890) is N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)Nc1cccc2nonc12.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is ZPGPUNWYNZQKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3S2/c21-13-8-6-12(7-9-13)11-16-19(27)25(20(29)30-16)10-2-5-17(26)22-14-3-1-4-15-18(14)24-28-23-15/h1,3-4,6-9,11H,2,5,10H2,(H,22,26).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 442.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4897890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).