N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C21H21FN4O2S — CID 137054739

IUPACN-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESC/C(=N/N=C1NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN4O2S/c1-12-5-4-6-17(13(12)2)23-19(27)11-18-20(28)24-21(29-18)26-25-14(3)15-7-9-16(22)10-8-15/h4-10,18H,11H2,1-3H3,(H,23,27)(H,24,26,28)/b25-14-/t18-/m1/s1
InChIKeyZYQDQBKPGCZPQD-DBXOKZBGSA-N
MW412.49 g/mol
LogP3.78
Rot. Bonds5

About N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 137054739) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID137054739
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESC/C(=N/N=C1NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN4O2S/c1-12-5-4-6-17(13(12)2)23-19(27)11-18-20(28)24-21(29-18)26-25-14(3)15-7-9-16(22)10-8-15/h4-10,18H,11H2,1-3H3,(H,23,27)(H,24,26,28)/b25-14-/t18-/m1/s1
InChIKeyZYQDQBKPGCZPQD-DBXOKZBGSA-N
XLogP3.78
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2,3-dimethylphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135828395
N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135828396
2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135667456
2-[(2E,5R)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135934467
N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135794699
N-(3-acetylphenyl)-2-[(2Z)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135408374
N-(2-methoxyphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135779978
N-(2-methoxyphenyl)-2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135527947
2-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629
N-(2-bromophenyl)-2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135747373
N-(4-ethoxyphenyl)-2-[2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135448091
2-[(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135700178

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 137054739) is N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is C/C(=N/N=C1NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc(F)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is ZYQDQBKPGCZPQD-DBXOKZBGSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-12-5-4-6-17(13(12)2)23-19(27)11-18-20(28)24-21(29-18)26-25-14(3)15-7-9-16(22)10-8-15/h4-10,18H,11H2,1-3H3,(H,23,27)(H,24,26,28)/b25-14-/t18-/m1/s1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 137054739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).