(4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

C22H18FNO4S — CID 46908307

IUPAC(4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
SMILESCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C22H18FNO4S/c1-3-28-22-18-13-17(23)10-11-19(18)29(26,27)24(2)20(22)21(25)16-9-8-14-6-4-5-7-15(14)12-16/h4-13H,3H2,1-2H3
InChIKeyUXGLGXJSYWTAHH-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.20
Rot. Bonds4

About (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

(4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (PubChem CID 46908307) has the molecular formula C22H18FNO4S and a molecular weight of 411.45 g/mol. Its IUPAC name is (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
PubChem CID46908307
Molecular FormulaC22H18FNO4S
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name(4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
SMILESCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C22H18FNO4S/c1-3-28-22-18-13-17(23)10-11-19(18)29(26,27)24(2)20(22)21(25)16-9-8-14-6-4-5-7-15(14)12-16/h4-13H,3H2,1-2H3
InChIKeyUXGLGXJSYWTAHH-UHFFFAOYSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The IUPAC name of (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (CID 46908307) is (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.
What is the SMILES notation for (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The canonical SMILES for (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is CCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The InChIKey is UXGLGXJSYWTAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4S/c1-3-28-22-18-13-17(23)10-11-19(18)29(26,27)24(2)20(22)21(25)16-9-8-14-6-4-5-7-15(14)12-16/h4-13H,3H2,1-2H3.
What are the key properties of (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
(4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone has a molecular weight of 411.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-6-fluoro-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is sourced from PubChem (CID 46908307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).