4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid

C21H15FN2O5S — CID 92684388

IUPAC4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15FN2O5S/c22-14-7-10-18-17(11-14)16-3-1-2-4-19(16)30(28,29)24(18)12-20(25)23-15-8-5-13(6-9-15)21(26)27/h1-11H,12H2,(H,23,25)(H,26,27)
InChIKeyRLRNTRJDXQWLAE-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.34
Rot. Bonds4

About 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid

4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid (PubChem CID 92684388) has the molecular formula C21H15FN2O5S and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
PubChem CID92684388
Molecular FormulaC21H15FN2O5S
Molecular Weight426.43 g/mol
Exact Mass426.07
IUPAC Name4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15FN2O5S/c22-14-7-10-18-17(11-14)16-3-1-2-4-19(16)30(28,29)24(18)12-20(25)23-15-8-5-13(6-9-15)21(26)27/h1-11H,12H2,(H,23,25)(H,26,27)
InChIKeyRLRNTRJDXQWLAE-UHFFFAOYSA-N
XLogP3.34
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 50746355
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133239611
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-methylbutyl)acetamide
CID 50746360
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 99950553
N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591979
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 92642774
N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200846
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 92646681
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 92642741

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid (CID 92684388) is 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid is O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid?
The InChIKey is RLRNTRJDXQWLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O5S/c22-14-7-10-18-17(11-14)16-3-1-2-4-19(16)30(28,29)24(18)12-20(25)23-15-8-5-13(6-9-15)21(26)27/h1-11H,12H2,(H,23,25)(H,26,27).
What are the key properties of 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid?
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid has a molecular weight of 426.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 92684388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).