1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one

C14H13NO4S — CID 84615977

IUPAC1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one
SMILESC#CCN1C(=O)CS(=O)(=O)c2cc(C(=O)CC)ccc21
InChIInChI=1S/C14H13NO4S/c1-3-7-15-11-6-5-10(12(16)4-2)8-13(11)20(18,19)9-14(15)17/h1,5-6,8H,4,7,9H2,2H3
InChIKeyBCADDLDKQKZWLG-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.03
Rot. Bonds3

About 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one

1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one (PubChem CID 84615977) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one
PubChem CID84615977
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one
SMILESC#CCN1C(=O)CS(=O)(=O)c2cc(C(=O)CC)ccc21
InChIInChI=1S/C14H13NO4S/c1-3-7-15-11-6-5-10(12(16)4-2)8-13(11)20(18,19)9-14(15)17/h1,5-6,8H,4,7,9H2,2H3
InChIKeyBCADDLDKQKZWLG-UHFFFAOYSA-N
XLogP1.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,10-dimethyl-5,5-dioxophenothiazine-3-carboxamide
CID 10709482
1-[4-(4-{3-[(4-Methylphenyl)sulfonyl]propanoyl}piperazin-1-yl)phenyl]ethanone
CID 3243603
1-(4-(Diethylamino)phenyl)-2-(phenylsulfonyl)ethanone
CID 44437603
N-methyl-5,5-dioxo-10H-phenothiazine-3-carboxamide
CID 10684762
7-Acetyl-2H-1,4-benzothiazin-3(4H)-one
CID 19744003
3-Methylsulfonyl-4-piperidin-1-ylbenzaldehyde
CID 53789060
(3-Methanesulfonyl-4-piperidino-benzoyl) guanidine methanesulfonate
CID 57184792
10-Methyl-5,5-dioxophenothiazine-3-carbaldehyde
CID 86648277
1-[4-(4-Acetylphenyl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one
CID 8128857
1-[4-(4-Acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one
CID 24637955
1-[3-Fluoro-4-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 41771153
3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide
CID 55342647

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one?
The IUPAC name of 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one (CID 84615977) is 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one is C#CCN1C(=O)CS(=O)(=O)c2cc(C(=O)CC)ccc21.
What is the InChIKey of 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one?
The InChIKey is BCADDLDKQKZWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-3-7-15-11-6-5-10(12(16)4-2)8-13(11)20(18,19)9-14(15)17/h1,5-6,8H,4,7,9H2,2H3.
What are the key properties of 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one?
1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one has a molecular weight of 291.33 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 84615977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).