N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide

C23H19ClN2O4S — CID 50814638

IUPACN-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
SMILESC=CCN1c2ccc(C(=O)Nc3cc(Cl)ccc3OC)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C23H19ClN2O4S/c1-3-12-26-20-10-8-15(23(27)25-19-14-16(24)9-11-21(19)30-2)13-18(20)17-6-4-5-7-22(17)31(26,28)29/h3-11,13-14H,1,12H2,2H3,(H,25,27)
InChIKeyUWRVREXTEGOIAF-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.96
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide

N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide (PubChem CID 50814638) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
PubChem CID50814638
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC NameN-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
SMILESC=CCN1c2ccc(C(=O)Nc3cc(Cl)ccc3OC)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C23H19ClN2O4S/c1-3-12-26-20-10-8-15(23(27)25-19-14-16(24)9-11-21(19)30-2)13-18(20)17-6-4-5-7-22(17)31(26,28)29/h3-11,13-14H,1,12H2,2H3,(H,25,27)
InChIKeyUWRVREXTEGOIAF-UHFFFAOYSA-N
XLogP4.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814618
5,5-dioxo-N-(4-propan-2-ylphenyl)-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814656
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 28592014
methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
CID 28592053
N-(3-acetylphenyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368488
N-(5-chloro-2-methoxyphenyl)-1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592744
N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882981
N-(5-chloro-2-methoxyphenyl)-4-iodobenzamide
CID 1047673
6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546
4-chloro-N-(5-chloro-2-methoxyphenyl)-3-iodobenzamide
CID 38886565
N-(2,5-dimethoxyphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200733
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729925

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide (CID 50814638) is N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide is C=CCN1c2ccc(C(=O)Nc3cc(Cl)ccc3OC)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
The InChIKey is UWRVREXTEGOIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-3-12-26-20-10-8-15(23(27)25-19-14-16(24)9-11-21(19)30-2)13-18(20)17-6-4-5-7-22(17)31(26,28)29/h3-11,13-14H,1,12H2,2H3,(H,25,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide?
N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide has a molecular weight of 454.94 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide is sourced from PubChem (CID 50814638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).