2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide

C17H21FN4O2S — CID 137231587

IUPAC2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
SMILESCC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1)C(C)(C)C
InChIInChI=1S/C17H21FN4O2S/c1-10(17(2,3)4)21-22-16-20-15(24)13(25-16)9-14(23)19-12-7-5-11(18)6-8-12/h5-8,13H,9H2,1-4H3,(H,19,23)(H,20,22,24)/t13-/m1/s1
InChIKeyYHGUWAFWFMUWME-CYBMUJFWSA-N
MW364.45 g/mol
LogP3.16
Rot. Bonds4

About 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide

2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 137231587) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
PubChem CID137231587
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
SMILESCC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1)C(C)(C)C
InChIInChI=1S/C17H21FN4O2S/c1-10(17(2,3)4)21-22-16-20-15(24)13(25-16)9-14(23)19-12-7-5-11(18)6-8-12/h5-8,13H,9H2,1-4H3,(H,19,23)(H,20,22,24)/t13-/m1/s1
InChIKeyYHGUWAFWFMUWME-CYBMUJFWSA-N
XLogP3.16
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.16
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

2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135778739
2-[(2Z)-2-[(E)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 171982494
2-[2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 135400709
N-(4-fluorophenyl)-2-[(2Z)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135422562
2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 137231455
N-(4-ethoxyphenyl)-2-[2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135448091
N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136671598
2-[(5S)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135836345
2-[2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 137221024
2-[(2E)-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135706987
N-(3-acetylphenyl)-2-[(2Z)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135408374
N-(4-ethoxyphenyl)-2-[(2Z,5R)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136661837

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (CID 137231587) is 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1)C(C)(C)C.
What is the InChIKey of 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is YHGUWAFWFMUWME-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-10(17(2,3)4)21-22-16-20-15(24)13(25-16)9-14(23)19-12-7-5-11(18)6-8-12/h5-8,13H,9H2,1-4H3,(H,19,23)(H,20,22,24)/t13-/m1/s1.
What are the key properties of 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 364.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 137231587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).