1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone

C19H23N3OS — CID 143608884

IUPAC1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone
SMILESCC(=O)N1C2=C(CC=C(N(C)C)C=C2)Sc2cc(N(C)C)ccc21
InChIInChI=1S/C19H23N3OS/c1-13(23)22-16-9-6-14(20(2)3)8-11-18(16)24-19-12-15(21(4)5)7-10-17(19)22/h6-10,12H,11H2,1-5H3
InChIKeyHAKSJGYYIYIOFB-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.83
Rot. Bonds2

About 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone

1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone (PubChem CID 143608884) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone.

Molecular Properties

Compound Name1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone
PubChem CID143608884
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone
SMILESCC(=O)N1C2=C(CC=C(N(C)C)C=C2)Sc2cc(N(C)C)ccc21
InChIInChI=1S/C19H23N3OS/c1-13(23)22-16-9-6-14(20(2)3)8-11-18(16)24-19-12-15(21(4)5)7-10-17(19)22/h6-10,12H,11H2,1-5H3
InChIKeyHAKSJGYYIYIOFB-UHFFFAOYSA-N
XLogP3.83
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[10-acetyl-7-(dimethylamino)phenothiazin-3-yl]-N-methylacetamide
CID 15918618
3,7-bis(dimethylamino)phenothiazine-10-carbonyl chloride
CID 23558007
[3-(dimethylamino)-7-[ethyl(methyl)amino]phenothiazin-10-yl]-phenylmethanone
CID 71181789
3,7-bis(dimethylamino)-N'-(4-hydroxyphenyl)sulfonylphenothiazine-10-carbohydrazide
CID 164822712
N,N,7,10-tetramethylphenothiazin-3-amine
CID 162186059
2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate
CID 153427895
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
CID 159676609
ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate
CID 139461111
2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid
CID 24895843
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane
CID 165038110
2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155349410
azane;1-(3,7-diaminophenothiazin-10-yl)ethanone
CID 67214426

Frequently Asked Questions

What is the IUPAC name of 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone?
The IUPAC name of 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone (CID 143608884) is 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone.
What is the SMILES notation for 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone?
The canonical SMILES for 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone is CC(=O)N1C2=C(CC=C(N(C)C)C=C2)Sc2cc(N(C)C)ccc21.
What is the InChIKey of 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone?
The InChIKey is HAKSJGYYIYIOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-13(23)22-16-9-6-14(20(2)3)8-11-18(16)24-19-12-15(21(4)5)7-10-17(19)22/h6-10,12H,11H2,1-5H3.
What are the key properties of 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone?
1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone has a molecular weight of 341.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone is sourced from PubChem (CID 143608884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).