2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide

C25H26N2O3S — CID 17200822

IUPAC2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H26N2O3S/c1-17(2)19-12-13-23-22(14-19)21-10-6-7-11-24(21)31(29,30)27(23)16-25(28)26-15-20-9-5-4-8-18(20)3/h4-14,17H,15-16H2,1-3H3,(H,26,28)
InChIKeyUBSVHDNOJBPCGA-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.61
Rot. Bonds5

About 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide

2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 17200822) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
PubChem CID17200822
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H26N2O3S/c1-17(2)19-12-13-23-22(14-19)21-10-6-7-11-24(21)31(29,30)27(23)16-25(28)26-15-20-9-5-4-8-18(20)3/h4-14,17H,15-16H2,1-3H3,(H,26,28)
InChIKeyUBSVHDNOJBPCGA-UHFFFAOYSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200846
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 94079547
N-cycloheptyl-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200810
N-(3-acetylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200882
1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone
CID 17200814
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-methylbutyl)acetamide
CID 50746360
N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290760
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 28592038
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877
N-(2,6-dimethylphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 23610279
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide
CID 17200931

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide (CID 17200822) is 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is UBSVHDNOJBPCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-17(2)19-12-13-23-22(14-19)21-10-6-7-11-24(21)31(29,30)27(23)16-25(28)26-15-20-9-5-4-8-18(20)3/h4-14,17H,15-16H2,1-3H3,(H,26,28).
What are the key properties of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide?
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 434.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 17200822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).