2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide

C22H19FN2O4S — CID 50746363

IUPAC2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C22H19FN2O4S/c1-29-20-8-4-2-6-15(20)13-24-22(26)14-25-19-11-10-16(23)12-18(19)17-7-3-5-9-21(17)30(25,27)28/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyCLMTZBYHKRBINZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.33
Rot. Bonds5

About 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide

2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 50746363) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID50746363
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C22H19FN2O4S/c1-29-20-8-4-2-6-15(20)13-24-22(26)14-25-19-11-10-16(23)12-18(19)17-7-3-5-9-21(17)30(25,27)28/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyCLMTZBYHKRBINZ-UHFFFAOYSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide (CID 50746363) is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is CLMTZBYHKRBINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-29-20-8-4-2-6-15(20)13-24-22(26)14-25-19-11-10-16(23)12-18(19)17-7-3-5-9-21(17)30(25,27)28/h2-12H,13-14H2,1H3,(H,24,26).
What are the key properties of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 50746363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).