N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide

C17H23FN2O3S — CID 143618464

IUPACN-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide
SMILESCC(C)(Sc1ccc(F)c(O)c1)C(=O)/N=C(N)/C=C(\O)C(C)(C)C
InChIInChI=1S/C17H23FN2O3S/c1-16(2,3)13(22)9-14(19)20-15(23)17(4,5)24-10-6-7-11(18)12(21)8-10/h6-9,21-22H,1-5H3,(H2,19,20,23)/b13-9-
InChIKeyYUDSTDJNUGGEFY-LCYFTJDESA-N
MW354.45 g/mol
LogP3.77
Rot. Bonds4

About N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide

N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide (PubChem CID 143618464) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide
PubChem CID143618464
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC NameN-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide
SMILESCC(C)(Sc1ccc(F)c(O)c1)C(=O)/N=C(N)/C=C(\O)C(C)(C)C
InChIInChI=1S/C17H23FN2O3S/c1-16(2,3)13(22)9-14(19)20-15(23)17(4,5)24-10-6-7-11(18)12(21)8-10/h6-9,21-22H,1-5H3,(H2,19,20,23)/b13-9-
InChIKeyYUDSTDJNUGGEFY-LCYFTJDESA-N
XLogP3.77
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide
CID 143618453
N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-hydroxyphenyl)sulfonyl-2-methylpropanamide
CID 143618371

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide?
The IUPAC name of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide (CID 143618464) is N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide.
What is the SMILES notation for N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide?
The canonical SMILES for N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide is CC(C)(Sc1ccc(F)c(O)c1)C(=O)/N=C(N)/C=C(\O)C(C)(C)C.
What is the InChIKey of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide?
The InChIKey is YUDSTDJNUGGEFY-LCYFTJDESA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-16(2,3)13(22)9-14(19)20-15(23)17(4,5)24-10-6-7-11(18)12(21)8-10/h6-9,21-22H,1-5H3,(H2,19,20,23)/b13-9-.
What are the key properties of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide?
N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide has a molecular weight of 354.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-(4-fluoro-3-hydroxyphenyl)sulfanyl-2-methylpropanamide is sourced from PubChem (CID 143618464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).