N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C22H20ClF3N4O3S — CID 135666023

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCC/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S1)c1ccc(OC)cc1
InChIInChI=1S/C22H20ClF3N4O3S/c1-3-17(12-4-7-14(33-2)8-5-12)29-30-21-28-20(32)18(34-21)11-19(31)27-13-6-9-16(23)15(10-13)22(24,25)26/h4-10,18H,3,11H2,1-2H3,(H,27,31)(H,28,30,32)/b29-17+
InChIKeyOZHHWAWBJMUCJC-STBIYBPSSA-N
MW512.94 g/mol
LogP5.10
Rot. Bonds7

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135666023) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135666023
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCC/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S1)c1ccc(OC)cc1
InChIInChI=1S/C22H20ClF3N4O3S/c1-3-17(12-4-7-14(33-2)8-5-12)29-30-21-28-20(32)18(34-21)11-19(31)27-13-6-9-16(23)15(10-13)22(24,25)26/h4-10,18H,3,11H2,1-2H3,(H,27,31)(H,28,30,32)/b29-17+
InChIKeyOZHHWAWBJMUCJC-STBIYBPSSA-N
XLogP5.10
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.94
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135666051
2-[(2Z)-2-[(E)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 171982494
N-(4-methoxyphenyl)-2-[(5R)-4-oxo-2-(pentan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 137231628
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-yl]acetamide
CID 135682444
N-(3-chloro-4-methylphenyl)-2-[(2E,5R)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852772
N-(3,4-dichlorophenyl)-2-[(2Z)-2-(heptan-4-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135494800
2-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135659010
N-(4-ethoxyphenyl)-2-[2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135448091
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135691883
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
2-[(5S)-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135704935
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 N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135666023) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is CC/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S1)c1ccc(OC)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is OZHHWAWBJMUCJC-STBIYBPSSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c1-3-17(12-4-7-14(33-2)8-5-12)29-30-21-28-20(32)18(34-21)11-19(31)27-13-6-9-16(23)15(10-13)22(24,25)26/h4-10,18H,3,11H2,1-2H3,(H,27,31)(H,28,30,32)/b29-17+.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 512.94 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2E)-2-[(E)-1-(4-methoxyphenyl)propylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135666023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).