2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide

C21H20FNO2S — CID 15888195

IUPAC2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide
SMILESCSc1ccc(/C=C2\C(C)=C(CC(=O)N(C)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H20FNO2S/c1-13-18(10-14-4-7-16(26-3)8-5-14)17-9-6-15(22)11-20(17)19(13)12-21(24)23(2)25/h4-11,25H,12H2,1-3H3/b18-10+
InChIKeyQFLAJVZMYCZKMU-VCHYOVAHSA-N
MW369.46 g/mol
LogP5.11
Rot. Bonds4

About 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide

2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide (PubChem CID 15888195) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide
PubChem CID15888195
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide
SMILESCSc1ccc(/C=C2\C(C)=C(CC(=O)N(C)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H20FNO2S/c1-13-18(10-14-4-7-16(26-3)8-5-14)17-9-6-15(22)11-20(17)19(13)12-21(24)23(2)25/h4-11,25H,12H2,1-3H3/b18-10+
InChIKeyQFLAJVZMYCZKMU-VCHYOVAHSA-N
XLogP5.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.11
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 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide?
The IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide (CID 15888195) is 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide.
What is the SMILES notation for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide?
The canonical SMILES for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide is CSc1ccc(/C=C2\C(C)=C(CC(=O)N(C)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide?
The InChIKey is QFLAJVZMYCZKMU-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-13-18(10-14-4-7-16(26-3)8-5-14)17-9-6-15(22)11-20(17)19(13)12-21(24)23(2)25/h4-11,25H,12H2,1-3H3/b18-10+.
What are the key properties of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide?
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide has a molecular weight of 369.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide is sourced from PubChem (CID 15888195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).