7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C20H14BrNO4S — CID 91016826

IUPAC7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2ccc3ccccc3c2)C(=O)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C20H14BrNO4S/c1-22-18(19(23)14-7-6-12-4-2-3-5-13(12)10-14)20(24)16-9-8-15(21)11-17(16)27(22,25)26/h2-11,18H,1H3
InChIKeyQBOVLRDZNHGOSW-UHFFFAOYSA-N
MW444.31 g/mol
LogP3.67
Rot. Bonds2

About 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 91016826) has the molecular formula C20H14BrNO4S and a molecular weight of 444.31 g/mol. Its IUPAC name is 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID91016826
Molecular FormulaC20H14BrNO4S
Molecular Weight444.31 g/mol
Exact Mass442.98
IUPAC Name7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2ccc3ccccc3c2)C(=O)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C20H14BrNO4S/c1-22-18(19(23)14-7-6-12-4-2-3-5-13(12)10-14)20(24)16-9-8-15(21)11-17(16)27(22,25)26/h2-11,18H,1H3
InChIKeyQBOVLRDZNHGOSW-UHFFFAOYSA-N
XLogP3.67
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91316808
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
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
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 46871944
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
CID 101005151
naphthalene-2-carboxylic acid
CID 175967775
5-bromo-3-hydroxy-1-(2-naphthalen-2-yl-2-oxoethyl)-3H-indol-2-one
CID 68752743
(5-bromo-2-chlorophenyl)-naphthalen-2-ylmethanone
CID 114970356
2-bromonaphthalene
CID 50940586

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 91016826) is 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CN1C(C(=O)c2ccc3ccccc3c2)C(=O)c2ccc(Br)cc2S1(=O)=O.
What is the InChIKey of 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is QBOVLRDZNHGOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO4S/c1-22-18(19(23)14-7-6-12-4-2-3-5-13(12)10-14)20(24)16-9-8-15(21)11-17(16)27(22,25)26/h2-11,18H,1H3.
What are the key properties of 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 444.31 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 91016826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).