methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate

C15H18FNO4S — CID 24868074

IUPACmethyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate
SMILESC=C1CN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C15H18FNO4S/c1-9(2)14(15(18)21-4)17-8-10(3)12-7-11(16)5-6-13(12)22(17,19)20/h5-7,9,14H,3,8H2,1-2,4H3
InChIKeyRSCWHTXMDKHWJQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.04
Rot. Bonds3

About methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate

methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate (PubChem CID 24868074) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate
PubChem CID24868074
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Namemethyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate
SMILESC=C1CN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C15H18FNO4S/c1-9(2)14(15(18)21-4)17-8-10(3)12-7-11(16)5-6-13(12)22(17,19)20/h5-7,9,14H,3,8H2,1-2,4H3
InChIKeyRSCWHTXMDKHWJQ-UHFFFAOYSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate (CID 24868074) is methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate is C=C1CN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate?
The InChIKey is RSCWHTXMDKHWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4S/c1-9(2)14(15(18)21-4)17-8-10(3)12-7-11(16)5-6-13(12)22(17,19)20/h5-7,9,14H,3,8H2,1-2,4H3.
What are the key properties of methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate?
methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate has a molecular weight of 327.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate is sourced from PubChem (CID 24868074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).