2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine

C16H19NOS2 — CID 169247927

IUPAC2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine
SMILESC=CC1=C(C=C)N(CCCS(C)=O)c2ccccc2S1
InChIInChI=1S/C16H19NOS2/c1-4-13-15(5-2)19-16-10-7-6-9-14(16)17(13)11-8-12-20(3)18/h4-7,9-10H,1-2,8,11-12H2,3H3
InChIKeyUJESHKKQXODPCZ-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.95
Rot. Bonds6

About 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine

2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine (PubChem CID 169247927) has the molecular formula C16H19NOS2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine.

Molecular Properties

Compound Name2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine
PubChem CID169247927
Molecular FormulaC16H19NOS2
Molecular Weight305.47 g/mol
Exact Mass305.09
IUPAC Name2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine
SMILESC=CC1=C(C=C)N(CCCS(C)=O)c2ccccc2S1
InChIInChI=1S/C16H19NOS2/c1-4-13-15(5-2)19-16-10-7-6-9-14(16)17(13)11-8-12-20(3)18/h4-7,9-10H,1-2,8,11-12H2,3H3
InChIKeyUJESHKKQXODPCZ-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,3-bis(ethenyl)-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-1-amine
CID 142894617
2,3-bis(ethenyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzothiazine
CID 91465268
2,3-bis(ethenyl)-1,4-benzothiazine-4-carbaldehyde
CID 143481394
10-butylphenothiazine;propane
CID 177020956
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate
CID 139603623
3-(3-dimethylphosphorylpropyl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 71230453
10-(4-bromobutyl)phenothiazine
CID 14549797
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine?
The IUPAC name of 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine (CID 169247927) is 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine.
What is the SMILES notation for 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine?
The canonical SMILES for 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine is C=CC1=C(C=C)N(CCCS(C)=O)c2ccccc2S1.
What is the InChIKey of 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine?
The InChIKey is UJESHKKQXODPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS2/c1-4-13-15(5-2)19-16-10-7-6-9-14(16)17(13)11-8-12-20(3)18/h4-7,9-10H,1-2,8,11-12H2,3H3.
What are the key properties of 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine?
2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine has a molecular weight of 305.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(ethenyl)-4-(3-methylsulfinylpropyl)-1,4-benzothiazine is sourced from PubChem (CID 169247927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).