N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide

C20H15FN4O5S2 — CID 4757320

IUPACN'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15FN4O5S2/c21-14-7-3-1-5-12(14)11-16-19(28)24(20(31)32-16)10-9-17(26)22-23-18(27)13-6-2-4-8-15(13)25(29)30/h1-8,11H,9-10H2,(H,22,26)(H,23,27)
InChIKeyYBARPOLBPAUSBO-UHFFFAOYSA-N
MW474.50 g/mol
LogP2.79
Rot. Bonds6

About N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide

N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide (PubChem CID 4757320) has the molecular formula C20H15FN4O5S2 and a molecular weight of 474.50 g/mol. Its IUPAC name is N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide
PubChem CID4757320
Molecular FormulaC20H15FN4O5S2
Molecular Weight474.50 g/mol
Exact Mass474.05
IUPAC NameN'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15FN4O5S2/c21-14-7-3-1-5-12(14)11-16-19(28)24(20(31)32-16)10-9-17(26)22-23-18(27)13-6-2-4-8-15(13)25(29)30/h1-8,11H,9-10H2,(H,22,26)(H,23,27)
InChIKeyYBARPOLBPAUSBO-UHFFFAOYSA-N
XLogP2.79
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-hydroxybenzohydrazide
CID 4757308
2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 6202199
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4757305
2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 11980350
2-[3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 34886639
N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide
CID 4213125
3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 6202109
3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)propanamide
CID 6202158
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293
N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide
CID 4756806
N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide
CID 3095996
N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757208

Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide (CID 4757320) is N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide is O=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide?
The InChIKey is YBARPOLBPAUSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O5S2/c21-14-7-3-1-5-12(14)11-16-19(28)24(20(31)32-16)10-9-17(26)22-23-18(27)13-6-2-4-8-15(13)25(29)30/h1-8,11H,9-10H2,(H,22,26)(H,23,27).
What are the key properties of N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide?
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide has a molecular weight of 474.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide is sourced from PubChem (CID 4757320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).