N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C21H22N4O4S — CID 135537855

IUPACN-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1cc(C=NN=C2NC(=O)C(CC(=O)Nc3cccc(C)c3C)S2)ccc1O
InChIInChI=1S/C21H22N4O4S/c1-12-5-4-6-15(13(12)2)23-19(27)10-18-20(28)24-21(30-18)25-22-11-14-7-8-16(26)17(9-14)29-3/h4-9,11,18,26H,10H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeyNLEWYIJOMODNJP-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.97
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135537855) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135537855
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1cc(C=NN=C2NC(=O)C(CC(=O)Nc3cccc(C)c3C)S2)ccc1O
InChIInChI=1S/C21H22N4O4S/c1-12-5-4-6-15(13(12)2)23-19(27)10-18-20(28)24-21(30-18)25-22-11-14-7-8-16(26)17(9-14)29-3/h4-9,11,18,26H,10H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeyNLEWYIJOMODNJP-UHFFFAOYSA-N
XLogP2.97
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135539227
2-[(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135700178
N-(4-chlorophenyl)-2-[(2E,5R)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135892769
2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135905771
2-[(2E,5S)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692248
N-(2-methoxyphenyl)-2-[(2E,5S)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852754
N-(2,3-dimethylphenyl)-2-[2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135521236
2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135563440
N-(3-chloro-2-methylphenyl)-2-[(2Z)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135736524
N-(2,4-dimethylphenyl)-2-[(2E)-2-[(4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135755227
N-(2,3-dichlorophenyl)-2-[(2E)-2-[(3-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135665531
N-(2-chlorophenyl)-2-[2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135538508

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135537855) is N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1cc(C=NN=C2NC(=O)C(CC(=O)Nc3cccc(C)c3C)S2)ccc1O.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is NLEWYIJOMODNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-12-5-4-6-15(13(12)2)23-19(27)10-18-20(28)24-21(30-18)25-22-11-14-7-8-16(26)17(9-14)29-3/h4-9,11,18,26H,10H2,1-3H3,(H,23,27)(H,24,25,28).
What are the key properties of N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135537855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).