2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide

C21H20N4O4S — CID 135531774

IUPAC2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CC1SC(=NN=Cc2ccc3c(c2)OCO3)NC1=O
InChIInChI=1S/C21H20N4O4S/c1-12-4-3-5-13(2)19(12)23-18(26)9-17-20(27)24-21(30-17)25-22-10-14-6-7-15-16(8-14)29-11-28-15/h3-8,10,17H,9,11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyLPXULEJGDRKOSD-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.98
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide

2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 135531774) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID135531774
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CC1SC(=NN=Cc2ccc3c(c2)OCO3)NC1=O
InChIInChI=1S/C21H20N4O4S/c1-12-4-3-5-13(2)19(12)23-18(26)9-17-20(27)24-21(30-17)25-22-10-14-6-7-15-16(8-14)29-11-28-15/h3-8,10,17H,9,11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyLPXULEJGDRKOSD-UHFFFAOYSA-N
XLogP2.98
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 135796453
2-[(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135700178
(2Z)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135677675
2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135563440
N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135537855
2-[(2E,5S)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692248
N-(3-chlorophenyl)-2-[2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135452196
N-(3-chlorophenyl)-2-[(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135777493
(2Z)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-5-phenyl-1,3-thiazolidin-4-one
CID 135523730
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 135640980
2-[2-[(4-borono-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620092

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide (CID 135531774) is 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CC1SC(=NN=Cc2ccc3c(c2)OCO3)NC1=O.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is LPXULEJGDRKOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12-4-3-5-13(2)19(12)23-18(26)9-17-20(27)24-21(30-17)25-22-10-14-6-7-15-16(8-14)29-11-28-15/h3-8,10,17H,9,11H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 424.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 135531774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).