N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

C22H19N3O5S2 — CID 4758664

IUPACN'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESO=C(CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)NNC(=O)c1ccccc1
InChIInChI=1S/C22H19N3O5S2/c26-19(23-24-20(27)15-5-2-1-3-6-15)7-4-10-25-21(28)18(32-22(25)31)12-14-8-9-16-17(11-14)30-13-29-16/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,23,26)(H,24,27)
InChIKeyFHBPXRIXBMAZAL-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.86
Rot. Bonds6

About N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 4758664) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
PubChem CID4758664
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC NameN'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESO=C(CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)NNC(=O)c1ccccc1
InChIInChI=1S/C22H19N3O5S2/c26-19(23-24-20(27)15-5-2-1-3-6-15)7-4-10-25-21(28)18(32-22(25)31)12-14-8-9-16-17(11-14)30-13-29-16/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,23,26)(H,24,27)
InChIKeyFHBPXRIXBMAZAL-UHFFFAOYSA-N
XLogP2.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.86
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide
CID 4759394
3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 2277094
N'-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)hexanamide
CID 4759364
N-(4-acetylphenyl)-6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759336
4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 2913191
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
CID 1383503
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
CID 4759321
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide
CID 3142984
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
CID 2911295
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide
CID 4759415

Frequently Asked Questions

What is the IUPAC name of N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The IUPAC name of N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 4758664) is N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.
What is the SMILES notation for N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The canonical SMILES for N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is O=C(CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The InChIKey is FHBPXRIXBMAZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c26-19(23-24-20(27)15-5-2-1-3-6-15)7-4-10-25-21(28)18(32-22(25)31)12-14-8-9-16-17(11-14)30-13-29-16/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,23,26)(H,24,27).
What are the key properties of N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 469.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 4758664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).