N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide

C20H20F3N3O3S — CID 135804219

IUPACN-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCSCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-30-11-10-17(19(29)26-24-12-13-2-8-16(27)9-3-13)25-18(28)14-4-6-15(7-5-14)20(21,22)23/h2-9,12,17,27H,10-11H2,1H3,(H,25,28)(H,26,29)/b24-12+
InChIKeyDAFXEBWXHWLMDL-WYMPLXKRSA-N
MW439.46 g/mol
LogP3.41
Rot. Bonds8

About N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 135804219) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID135804219
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCSCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-30-11-10-17(19(29)26-24-12-13-2-8-16(27)9-3-13)25-18(28)14-4-6-15(7-5-14)20(21,22)23/h2-9,12,17,27H,10-11H2,1H3,(H,25,28)(H,26,29)/b24-12+
InChIKeyDAFXEBWXHWLMDL-WYMPLXKRSA-N
XLogP3.41
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
CID 6733460
N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
CID 2819863
N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 174961803
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
4-bromo-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 7768186
2,4-dihydroxy-N-[[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 869882
4-chloro-N-[4-methyl-1-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 3394497
4-chloro-N-[4-methyl-1-oxo-1-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]pentan-2-yl]benzamide
CID 3526177
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
N-[(E)-(4-ethylphenyl)methylideneamino]-4-hydroxybenzamide
CID 6906079
N-propyl-N'-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 126006156
N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide
CID 6736164

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide (CID 135804219) is N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide is CSCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N/N=C/c1ccc(O)cc1.
What is the InChIKey of N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is DAFXEBWXHWLMDL-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-30-11-10-17(19(29)26-24-12-13-2-8-16(27)9-3-13)25-18(28)14-4-6-15(7-5-14)20(21,22)23/h2-9,12,17,27H,10-11H2,1H3,(H,25,28)(H,26,29)/b24-12+.
What are the key properties of N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 439.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135804219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).