2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide

C24H19FN4O3S — CID 46778083

IUPAC2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H19FN4O3S/c25-18-7-10-22-21(13-18)20-3-1-2-4-23(20)33(31,32)29(22)15-24(30)27-14-17-5-8-19(9-6-17)28-12-11-26-16-28/h1-13,16H,14-15H2,(H,27,30)
InChIKeyARBIWOIETUELRE-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.50
Rot. Bonds5

About 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide

2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide (PubChem CID 46778083) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
PubChem CID46778083
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H19FN4O3S/c25-18-7-10-22-21(13-18)20-3-1-2-4-23(20)33(31,32)29(22)15-24(30)27-14-17-5-8-19(9-6-17)28-12-11-26-16-28/h1-13,16H,14-15H2,(H,27,30)
InChIKeyARBIWOIETUELRE-UHFFFAOYSA-N
XLogP3.50
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-phenylpropyl)acetamide
CID 133239611
2-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 50847572
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 28591723
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
CID 92684388
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30396258
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 28636819
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 92642741
N-[(4-imidazol-1-ylphenyl)methyl]-2-pyridin-3-ylacetamide
CID 53159084
2-(3-bromophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 99609547
N-[(4-imidazol-1-ylphenyl)methyl]-5-methoxypentanamide
CID 86872246
1-(3,4-difluorophenyl)-3-[(4-imidazol-1-ylphenyl)methyl]urea
CID 171697953

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide (CID 46778083) is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide is O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide?
The InChIKey is ARBIWOIETUELRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c25-18-7-10-22-21(13-18)20-3-1-2-4-23(20)33(31,32)29(22)15-24(30)27-14-17-5-8-19(9-6-17)28-12-11-26-16-28/h1-13,16H,14-15H2,(H,27,30).
What are the key properties of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide?
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide has a molecular weight of 462.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(4-imidazol-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 46778083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).