N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C24H17FN2O2S3 — CID 126102402

IUPACN-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCSc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc1
InChIInChI=1S/C24H17FN2O2S3/c1-31-20-11-5-15(6-12-20)13-21-23(29)27(24(30)32-21)19-4-2-3-16(14-19)22(28)26-18-9-7-17(25)8-10-18/h2-14H,1H3,(H,26,28)/b21-13+
InChIKeyJJMDJGQDJRFDDT-FYJGNVAPSA-N
MW480.61 g/mol
LogP6.21
Rot. Bonds5

About N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126102402) has the molecular formula C24H17FN2O2S3 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID126102402
Molecular FormulaC24H17FN2O2S3
Molecular Weight480.61 g/mol
Exact Mass480.04
IUPAC NameN-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCSc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc1
InChIInChI=1S/C24H17FN2O2S3/c1-31-20-11-5-15(6-12-20)13-21-23(29)27(24(30)32-21)19-4-2-3-16(14-19)22(28)26-18-9-7-17(25)8-10-18/h2-14H,1H3,(H,26,28)/b21-13+
InChIKeyJJMDJGQDJRFDDT-FYJGNVAPSA-N
XLogP6.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.21
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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Related Compounds

N-(4-fluorophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126104007
3-[5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3337634
N-(4-fluorophenyl)-3-[(5E)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126110786
N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126102619
3-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
CID 126102435
3-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
CID 126103764
3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
CID 126114292
N-(4-fluorophenyl)-3-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126114011
3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
CID 126108598
3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
CID 126111634
N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126114247
N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126108296

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126102402) is N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CSc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is JJMDJGQDJRFDDT-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H17FN2O2S3/c1-31-20-11-5-15(6-12-20)13-21-23(29)27(24(30)32-21)19-4-2-3-16(14-19)22(28)26-18-9-7-17(25)8-10-18/h2-14H,1H3,(H,26,28)/b21-13+.
What are the key properties of N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 480.61 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126102402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).