3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide

C17H14N2O5S — CID 90821398

IUPAC3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
SMILESCN1C(C(=O)c2cccc(C(N)=O)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H14N2O5S/c1-19-14(15(20)10-5-4-6-11(9-10)17(18)22)16(21)12-7-2-3-8-13(12)25(19,23)24/h2-9,14H,1H3,(H2,18,22)
InChIKeySPZPJUDBXKLSGY-UHFFFAOYSA-N
MW358.38 g/mol
LogP0.85
Rot. Bonds3

About 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide

3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide (PubChem CID 90821398) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide.

Molecular Properties

Compound Name3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
PubChem CID90821398
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
SMILESCN1C(C(=O)c2cccc(C(N)=O)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H14N2O5S/c1-19-14(15(20)10-5-4-6-11(9-10)17(18)22)16(21)12-7-2-3-8-13(12)25(19,23)24/h2-9,14H,1H3,(H2,18,22)
InChIKeySPZPJUDBXKLSGY-UHFFFAOYSA-N
XLogP0.85
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91498228
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91016826
3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 90960605
7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91316808
3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 123512616
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604
2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide
CID 57377710
(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
CID 173460292
2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 91045461
3-carbamoylbenzoic acid
CID 3014284

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide?
The IUPAC name of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide (CID 90821398) is 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide.
What is the SMILES notation for 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide?
The canonical SMILES for 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide is CN1C(C(=O)c2cccc(C(N)=O)c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide?
The InChIKey is SPZPJUDBXKLSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-19-14(15(20)10-5-4-6-11(9-10)17(18)22)16(21)12-7-2-3-8-13(12)25(19,23)24/h2-9,14H,1H3,(H2,18,22).
What are the key properties of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide?
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide has a molecular weight of 358.38 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide is sourced from PubChem (CID 90821398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).