N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide

C22H22N4O3S2 — CID 20995076

IUPACN'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide
SMILESCCc1ccc(/C=C2/SC(=S)N(CCCC(=O)NNC(=O)c3ccncc3)C2=O)cc1
InChIInChI=1S/C22H22N4O3S2/c1-2-15-5-7-16(8-6-15)14-18-21(29)26(22(30)31-18)13-3-4-19(27)24-25-20(28)17-9-11-23-12-10-17/h5-12,14H,2-4,13H2,1H3,(H,24,27)(H,25,28)/b18-14+
InChIKeyJKVCBWGHMMQHMR-NBVRZTHBSA-N
MW454.58 g/mol
LogP3.09
Rot. Bonds7

About N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide

N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide (PubChem CID 20995076) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide
PubChem CID20995076
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide
SMILESCCc1ccc(/C=C2/SC(=S)N(CCCC(=O)NNC(=O)c3ccncc3)C2=O)cc1
InChIInChI=1S/C22H22N4O3S2/c1-2-15-5-7-16(8-6-15)14-18-21(29)26(22(30)31-18)13-3-4-19(27)24-25-20(28)17-9-11-23-12-10-17/h5-12,14H,2-4,13H2,1H3,(H,24,27)(H,25,28)/b18-14+
InChIKeyJKVCBWGHMMQHMR-NBVRZTHBSA-N
XLogP3.09
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide
CID 4759029
N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide
CID 4757512
2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 3824835
2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4757514
methyl 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2909781
4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4760573
N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide
CID 4213125
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
CID 2770228
N-(4-acetylphenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1335242
N'-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420
4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)butanamide
CID 1349426
N-cyclohexyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894839

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide?
The IUPAC name of N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide (CID 20995076) is N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide.
What is the SMILES notation for N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide?
The canonical SMILES for N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide is CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)NNC(=O)c3ccncc3)C2=O)cc1.
What is the InChIKey of N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide?
The InChIKey is JKVCBWGHMMQHMR-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-2-15-5-7-16(8-6-15)14-18-21(29)26(22(30)31-18)13-3-4-19(27)24-25-20(28)17-9-11-23-12-10-17/h5-12,14H,2-4,13H2,1H3,(H,24,27)(H,25,28)/b18-14+.
What are the key properties of N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide?
N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide has a molecular weight of 454.58 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 20995076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).