1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one

C16H19NOS — CID 102039450

IUPAC1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one
SMILESC=CCC1N(C(=O)C=C)c2ccccc2SC1(C)C
InChIInChI=1S/C16H19NOS/c1-5-9-14-16(3,4)19-13-11-8-7-10-12(13)17(14)15(18)6-2/h5-8,10-11,14H,1-2,9H2,3-4H3
InChIKeyGXLHTYZIPVGQGF-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.03
Rot. Bonds3

About 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one

1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one (PubChem CID 102039450) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one
PubChem CID102039450
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one
SMILESC=CCC1N(C(=O)C=C)c2ccccc2SC1(C)C
InChIInChI=1S/C16H19NOS/c1-5-9-14-16(3,4)19-13-11-8-7-10-12(13)17(14)15(18)6-2/h5-8,10-11,14H,1-2,9H2,3-4H3
InChIKeyGXLHTYZIPVGQGF-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(Diethylamino)-1-(10H-phenothiazin-10-yl)ethanone
CID 69500
10-Acetylphenothiazine
CID 74200
2-(Dimethylamino)-1-(10H-phenothiazin-10-yl)-1-propanone
CID 113918
N,N-Diisopropyl-1''H-phenothiazine-1''-carboxamide
CID 12851057
10-(2-(Diethylamino)propionyl)phenothiazine
CID 1403
2-(3-Methylpiperidin-1-yl)-1-phenothiazin-10-ylethanone
CID 4877578
2-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
CID 71682176
4-(2-fluorobenzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 3244415
10-(alpha-Diethylaminopropionyl)-phenothiazine hydrochloride
CID 11957509
N-hydroxy-2-[4-(4-methylpentyl)-3-oxo-1,4-benzothiazin-2-yl]acetamide
CID 44283368
2-(Dimethylamino)-1-(10H-phenothiazin-10-yl)ethanone
CID 68846
10H-Phenothiazine-10-ethanaminium, N,N,N,alpha-tetramethyl-beta-oxo-, bromide (1:1)
CID 9277

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one (CID 102039450) is 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one is C=CCC1N(C(=O)C=C)c2ccccc2SC1(C)C.
What is the InChIKey of 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one?
The InChIKey is GXLHTYZIPVGQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-5-9-14-16(3,4)19-13-11-8-7-10-12(13)17(14)15(18)6-2/h5-8,10-11,14H,1-2,9H2,3-4H3.
What are the key properties of 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one?
1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one has a molecular weight of 273.40 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 102039450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).