4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline

C21H24N2S — CID 6241225

IUPAC4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C2=Nc3ccccc3SC(C)(C)C2)cc1
InChIInChI=1S/C21H24N2S/c1-21(2)15-17(22-19-7-5-6-8-20(19)24-21)12-9-16-10-13-18(14-11-16)23(3)4/h5-14H,15H2,1-4H3/b12-9+
InChIKeyABGYGXMEJHKGNO-FMIVXFBMSA-N
MW336.50 g/mol
LogP5.81
Rot. Bonds3

About 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 6241225) has the molecular formula C21H24N2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline
PubChem CID6241225
Molecular FormulaC21H24N2S
Molecular Weight336.50 g/mol
Exact Mass336.17
IUPAC Name4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C2=Nc3ccccc3SC(C)(C)C2)cc1
InChIInChI=1S/C21H24N2S/c1-21(2)15-17(22-19-7-5-6-8-20(19)24-21)12-9-16-10-13-18(14-11-16)23(3)4/h5-14H,15H2,1-4H3/b12-9+
InChIKeyABGYGXMEJHKGNO-FMIVXFBMSA-N
XLogP5.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

N,N-Dimethyl-4-((phenylthio)methyl)benzenamine
CID 96780
N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride
CID 10430951
[7-(Dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 122473337
[4-[4,6-Bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 10390844
[4-[6-Tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 16750557
[4-[4-[4-(Dimethylamino)phenyl]-6-ethylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 44424101
[4-[6-[4-(Dimethylamino)phenyl]-4-methylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium hexafluorophosphate
CID 10719988
[4-[4-[4-(Dimethylamino)phenyl]-6-propylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 44424103
[6-(Dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide
CID 44565969
[6-(Dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride
CID 44566005
[6-(Dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium bromide
CID 44593446
Thiopyronine
CID 107813

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline (CID 6241225) is 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/C2=Nc3ccccc3SC(C)(C)C2)cc1.
What is the InChIKey of 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is ABGYGXMEJHKGNO-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H24N2S/c1-21(2)15-17(22-19-7-5-6-8-20(19)24-21)12-9-16-10-13-18(14-11-16)23(3)4/h5-14H,15H2,1-4H3/b12-9+.
What are the key properties of 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 336.50 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 6241225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).