2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C20H17F3N4O4S — CID 135905771

IUPAC2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(/C=N\N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)ccc1O
InChIInChI=1S/C20H17F3N4O4S/c1-31-15-7-11(5-6-14(15)28)10-24-27-19-26-18(30)16(32-19)9-17(29)25-13-4-2-3-12(8-13)20(21,22)23/h2-8,10,16,28H,9H2,1H3,(H,25,29)(H,26,27,30)/b24-10-/t16-/m0/s1
InChIKeyCNZMEIRVOXDJID-VSBOVPKBSA-N
MW466.44 g/mol
LogP3.37
Rot. Bonds6

About 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135905771) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135905771
Molecular FormulaC20H17F3N4O4S
Molecular Weight466.44 g/mol
Exact Mass466.09
IUPAC Name2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(/C=N\N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)ccc1O
InChIInChI=1S/C20H17F3N4O4S/c1-31-15-7-11(5-6-14(15)28)10-24-27-19-26-18(30)16(32-19)9-17(29)25-13-4-2-3-12(8-13)20(21,22)23/h2-8,10,16,28H,9H2,1H3,(H,25,29)(H,26,27,30)/b24-10-/t16-/m0/s1
InChIKeyCNZMEIRVOXDJID-VSBOVPKBSA-N
XLogP3.37
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.37
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

2-[(2Z)-2-[(E)-(4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135488409
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)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135588596
2-[(2Z,5S)-4-oxo-2-[(Z)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135920563
N-(2,3-dimethylphenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135537855
N-(2,3-dichlorophenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135539227
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 135640980
2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136859962
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
2-[(2E,5R)-2-(cyclooctylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135589758
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135479067

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135905771) is 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1cc(/C=N\N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)ccc1O.
What is the InChIKey of 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CNZMEIRVOXDJID-VSBOVPKBSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c1-31-15-7-11(5-6-14(15)28)10-24-27-19-26-18(30)16(32-19)9-17(29)25-13-4-2-3-12(8-13)20(21,22)23/h2-8,10,16,28H,9H2,1H3,(H,25,29)(H,26,27,30)/b24-10-/t16-/m0/s1.
What are the key properties of 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 466.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5S)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135905771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).