1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine

C17H26N2S — CID 126709407

IUPAC1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine
SMILESC/C=C\C=C1/CSC2=C(C=CCC2)N1CC(C)N(C)C
InChIInChI=1S/C17H26N2S/c1-5-6-9-15-13-20-17-11-8-7-10-16(17)19(15)12-14(2)18(3)4/h5-7,9-10,14H,8,11-13H2,1-4H3/b6-5-,15-9+
InChIKeyNRSVWMROCBAAIW-BTVSXNLHSA-N
MW290.48 g/mol
LogP4.01
Rot. Bonds4

About 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine

1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine (PubChem CID 126709407) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine
PubChem CID126709407
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine
SMILESC/C=C\C=C1/CSC2=C(C=CCC2)N1CC(C)N(C)C
InChIInChI=1S/C17H26N2S/c1-5-6-9-15-13-20-17-11-8-7-10-16(17)19(15)12-14(2)18(3)4/h5-7,9-10,14H,8,11-13H2,1-4H3/b6-5-,15-9+
InChIKeyNRSVWMROCBAAIW-BTVSXNLHSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 143411151
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CID 144033491
CID 144033491
CID 147788879
CID 147788879
CID 156281407
CID 156281407
CID 164866848
CID 164866848
CID 143411152
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CID 164866849
CID 164866849

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine (CID 126709407) is 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine is C/C=C\C=C1/CSC2=C(C=CCC2)N1CC(C)N(C)C.
What is the InChIKey of 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine?
The InChIKey is NRSVWMROCBAAIW-BTVSXNLHSA-N. The full InChI is InChI=1S/C17H26N2S/c1-5-6-9-15-13-20-17-11-8-7-10-16(17)19(15)12-14(2)18(3)4/h5-7,9-10,14H,8,11-13H2,1-4H3/b6-5-,15-9+.
What are the key properties of 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine?
1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine has a molecular weight of 290.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-[(Z)-but-2-enylidene]-7,8-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 126709407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).