N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide

C23H24N4O3S2 — CID 4759029

IUPACN'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide
SMILESCc1ccc(C=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccncc3)C2=O)cc1
InChIInChI=1S/C23H24N4O3S2/c1-16-6-8-17(9-7-16)15-19-22(30)27(23(31)32-19)14-4-2-3-5-20(28)25-26-21(29)18-10-12-24-13-11-18/h6-13,15H,2-5,14H2,1H3,(H,25,28)(H,26,29)
InChIKeyFNTWDAGIONUVBP-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.61
Rot. Bonds8

About N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide

N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide (PubChem CID 4759029) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide
PubChem CID4759029
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC NameN'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide
SMILESCc1ccc(C=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccncc3)C2=O)cc1
InChIInChI=1S/C23H24N4O3S2/c1-16-6-8-17(9-7-16)15-19-22(30)27(23(31)32-19)14-4-2-3-5-20(28)25-26-21(29)18-10-12-24-13-11-18/h6-13,15H,2-5,14H2,1H3,(H,25,28)(H,26,29)
InChIKeyFNTWDAGIONUVBP-UHFFFAOYSA-N
XLogP3.61
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420
N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide
CID 20995076
4-fluoro-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4760573
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334
N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide
CID 4759669
N'-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide
CID 6197866
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
methyl 6-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2788704
2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4762438
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 4758922
N-cyclopentyl-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203390

Frequently Asked Questions

What is the IUPAC name of N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide?
The IUPAC name of N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide (CID 4759029) is N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide.
What is the SMILES notation for N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide?
The canonical SMILES for N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide is Cc1ccc(C=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccncc3)C2=O)cc1.
What is the InChIKey of N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide?
The InChIKey is FNTWDAGIONUVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-16-6-8-17(9-7-16)15-19-22(30)27(23(31)32-19)14-4-2-3-5-20(28)25-26-21(29)18-10-12-24-13-11-18/h6-13,15H,2-5,14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide?
N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide has a molecular weight of 468.60 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 4759029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).