methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate

C19H18FNO3S — CID 21303191

IUPACmethyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCOC(=O)CN1C(=O)C(C)(Cc2ccccc2)Sc2cc(F)ccc21
InChIInChI=1S/C19H18FNO3S/c1-19(11-13-6-4-3-5-7-13)18(23)21(12-17(22)24-2)15-9-8-14(20)10-16(15)25-19/h3-10H,11-12H2,1-2H3
InChIKeyBYTFZOSTUJWKOM-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate

methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 21303191) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID21303191
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Namemethyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCOC(=O)CN1C(=O)C(C)(Cc2ccccc2)Sc2cc(F)ccc21
InChIInChI=1S/C19H18FNO3S/c1-19(11-13-6-4-3-5-7-13)18(23)21(12-17(22)24-2)15-9-8-14(20)10-16(15)25-19/h3-10H,11-12H2,1-2H3
InChIKeyBYTFZOSTUJWKOM-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate 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 methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate (CID 21303191) is methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate is COC(=O)CN1C(=O)C(C)(Cc2ccccc2)Sc2cc(F)ccc21.
What is the InChIKey of methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is BYTFZOSTUJWKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-19(11-13-6-4-3-5-7-13)18(23)21(12-17(22)24-2)15-9-8-14(20)10-16(15)25-19/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate?
methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 359.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzyl-7-fluoro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 21303191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).