N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide

C20H19N3O4S3 — CID 4762443

IUPACN'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
SMILESCc1ccc(C=C2SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19N3O4S3/c1-14-7-9-15(10-8-14)13-17-19(25)23(20(28)29-17)12-11-18(24)21-22-30(26,27)16-5-3-2-4-6-16/h2-10,13,22H,11-12H2,1H3,(H,21,24)
InChIKeyQTWLGPMQGKOXPQ-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.60
Rot. Bonds7

About N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide

N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (PubChem CID 4762443) has the molecular formula C20H19N3O4S3 and a molecular weight of 461.59 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
PubChem CID4762443
Molecular FormulaC20H19N3O4S3
Molecular Weight461.59 g/mol
Exact Mass461.05
IUPAC NameN'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
SMILESCc1ccc(C=C2SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19N3O4S3/c1-14-7-9-15(10-8-14)13-17-19(25)23(20(28)29-17)12-11-18(24)21-22-30(26,27)16-5-3-2-4-6-16/h2-10,13,22H,11-12H2,1H3,(H,21,24)
InChIKeyQTWLGPMQGKOXPQ-UHFFFAOYSA-N
XLogP2.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.60
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'-(benzenesulfonyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
CID 2040124
2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4757635
methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759538
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4756788
N'-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420
N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
CID 6204370
4-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 6207466
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 4758922
3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 4763091
(2R,3S)-3-methyl-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7730159
2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
CID 7657503
N-(3-methylphenyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2856317

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?
The IUPAC name of N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (CID 4762443) is N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide.
What is the SMILES notation for N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?
The canonical SMILES for N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is Cc1ccc(C=C2SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?
The InChIKey is QTWLGPMQGKOXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S3/c1-14-7-9-15(10-8-14)13-17-19(25)23(20(28)29-17)12-11-18(24)21-22-30(26,27)16-5-3-2-4-6-16/h2-10,13,22H,11-12H2,1H3,(H,21,24).
What are the key properties of N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?
N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide has a molecular weight of 461.59 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is sourced from PubChem (CID 4762443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).