N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide

C22H22FNO2S — CID 10110508

IUPACN-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide
SMILESCSc1ccc(/C=C2/C(C)=C(CCN(O)C(C)=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H22FNO2S/c1-14-19(10-11-24(26)15(2)25)22-13-17(23)6-9-20(22)21(14)12-16-4-7-18(27-3)8-5-16/h4-9,12-13,26H,10-11H2,1-3H3/b21-12-
InChIKeyZSKBFOKMHUJXIT-MTJSOVHGSA-N
MW383.49 g/mol
LogP5.50
Rot. Bonds5

About N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide

N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide (PubChem CID 10110508) has the molecular formula C22H22FNO2S and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide.

Molecular Properties

Compound NameN-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide
PubChem CID10110508
Molecular FormulaC22H22FNO2S
Molecular Weight383.49 g/mol
Exact Mass383.14
IUPAC NameN-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide
SMILESCSc1ccc(/C=C2/C(C)=C(CCN(O)C(C)=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H22FNO2S/c1-14-19(10-11-24(26)15(2)25)22-13-17(23)6-9-20(22)21(14)12-16-4-7-18(27-3)8-5-16/h4-9,12-13,26H,10-11H2,1-3H3/b21-12-
InChIKeyZSKBFOKMHUJXIT-MTJSOVHGSA-N
XLogP5.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide?
The IUPAC name of N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide (CID 10110508) is N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide.
What is the SMILES notation for N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide?
The canonical SMILES for N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide is CSc1ccc(/C=C2/C(C)=C(CCN(O)C(C)=O)c3cc(F)ccc32)cc1.
What is the InChIKey of N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide?
The InChIKey is ZSKBFOKMHUJXIT-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H22FNO2S/c1-14-19(10-11-24(26)15(2)25)22-13-17(23)6-9-20(22)21(14)12-16-4-7-18(27-3)8-5-16/h4-9,12-13,26H,10-11H2,1-3H3/b21-12-.
What are the key properties of N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide?
N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide has a molecular weight of 383.49 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide is sourced from PubChem (CID 10110508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).