1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one

C18H19FN2O2S — CID 145448626

IUPAC1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one
SMILESCCN1C(=O)OCc2cc(NSCc3ccc(C)cc3)cc(F)c21
InChIInChI=1S/C18H19FN2O2S/c1-3-21-17-14(10-23-18(21)22)8-15(9-16(17)19)20-24-11-13-6-4-12(2)5-7-13/h4-9,20H,3,10-11H2,1-2H3
InChIKeyNYFMXUIIDUJRTF-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.87
Rot. Bonds5

About 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one

1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one (PubChem CID 145448626) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one
PubChem CID145448626
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one
SMILESCCN1C(=O)OCc2cc(NSCc3ccc(C)cc3)cc(F)c21
InChIInChI=1S/C18H19FN2O2S/c1-3-21-17-14(10-23-18(21)22)8-15(9-16(17)19)20-24-11-13-6-4-12(2)5-7-13/h4-9,20H,3,10-11H2,1-2H3
InChIKeyNYFMXUIIDUJRTF-UHFFFAOYSA-N
XLogP4.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one (CID 145448626) is 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one is CCN1C(=O)OCc2cc(NSCc3ccc(C)cc3)cc(F)c21.
What is the InChIKey of 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one?
The InChIKey is NYFMXUIIDUJRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-3-21-17-14(10-23-18(21)22)8-15(9-16(17)19)20-24-11-13-6-4-12(2)5-7-13/h4-9,20H,3,10-11H2,1-2H3.
What are the key properties of 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one?
1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one has a molecular weight of 346.43 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-fluoro-6-[(4-methylphenyl)methylsulfanylamino]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 145448626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).