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

C20H19N3O4S3 — CID 4757635

IUPAC2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)NNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O4S3/c1-13-3-7-15(8-4-13)11-17-19(25)23(20(28)29-17)12-18(24)21-22-30(26,27)16-9-5-14(2)6-10-16/h3-11,22H,12H2,1-2H3,(H,21,24)
InChIKeyHTOXXLKJIRQQOH-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.51
Rot. Bonds6

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

2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide (PubChem CID 4757635) has the molecular formula C20H19N3O4S3 and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
PubChem CID4757635
Molecular FormulaC20H19N3O4S3
Molecular Weight461.59 g/mol
Exact Mass461.05
IUPAC Name2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)NNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O4S3/c1-13-3-7-15(8-4-13)11-17-19(25)23(20(28)29-17)12-18(24)21-22-30(26,27)16-9-5-14(2)6-10-16/h3-11,22H,12H2,1-2H3,(H,21,24)
InChIKeyHTOXXLKJIRQQOH-UHFFFAOYSA-N
XLogP2.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.51
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

2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4756788
N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
CID 4762443
N'-(benzenesulfonyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
CID 2040124
(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
CID 7657471
(2S,3S)-3-methyl-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoate
CID 7657488
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1341384
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1341383
(2R)-4-amino-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-4-oxobutanoate
CID 7657501
5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425519
methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759538
6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 4763067
11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
CID 4763068

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide?
The IUPAC name of 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide (CID 4757635) is 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide?
The canonical SMILES for 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide is Cc1ccc(C=C2SC(=S)N(CC(=O)NNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide?
The InChIKey is HTOXXLKJIRQQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S3/c1-13-3-7-15(8-4-13)11-17-19(25)23(20(28)29-17)12-18(24)21-22-30(26,27)16-9-5-14(2)6-10-16/h3-11,22H,12H2,1-2H3,(H,21,24).
What are the key properties of 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide?
2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide has a molecular weight of 461.59 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 4757635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).