2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide

C24H23FN2O4S — CID 30396258

IUPAC2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
SMILESCOc1ccccc1CCCNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C24H23FN2O4S/c1-31-22-10-4-2-7-17(22)8-6-14-26-24(28)16-27-21-13-12-18(25)15-20(21)19-9-3-5-11-23(19)32(27,29)30/h2-5,7,9-13,15H,6,8,14,16H2,1H3,(H,26,28)
InChIKeyMTDQKITUIHLJPH-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.76
Rot. Bonds7

About 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide

2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide (PubChem CID 30396258) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
PubChem CID30396258
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
SMILESCOc1ccccc1CCCNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C24H23FN2O4S/c1-31-22-10-4-2-7-17(22)8-6-14-26-24(28)16-27-21-13-12-18(25)15-20(21)19-9-3-5-11-23(19)32(27,29)30/h2-5,7,9-13,15H,6,8,14,16H2,1H3,(H,26,28)
InChIKeyMTDQKITUIHLJPH-UHFFFAOYSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-methoxyphenyl)methyl]-N-methylacetamide
CID 28564800
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 92642774
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 92642741
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 43907543
N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43908841
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 92646681
N-(2,4-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]acetamide
CID 109000719
2-[(5-fluoro-2-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8708928
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 17200822

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide?
The IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide (CID 30396258) is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide is COc1ccccc1CCCNC(=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-[3-(2-methoxyphenyl)propyl]acetamide?
The InChIKey is MTDQKITUIHLJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-31-22-10-4-2-7-17(22)8-6-14-26-24(28)16-27-21-13-12-18(25)15-20(21)19-9-3-5-11-23(19)32(27,29)30/h2-5,7,9-13,15H,6,8,14,16H2,1H3,(H,26,28).
What are the key properties of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide?
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide has a molecular weight of 454.52 g/mol, XLogP of 3.76, 7 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-[3-(2-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 30396258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).