4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline

C18H16N2O2S — CID 92933845

IUPAC4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C\c2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C18H16N2O2S/c1-20(2)13-6-3-12(4-7-13)5-8-18-19-14-9-15-16(22-11-21-15)10-17(14)23-18/h3-10H,11H2,1-2H3/b8-5-
InChIKeyFLQWYEHVGHRYFY-YVMONPNESA-N
MW324.41 g/mol
LogP4.26
Rot. Bonds3

About 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline

4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 92933845) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline
PubChem CID92933845
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C\c2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C18H16N2O2S/c1-20(2)13-6-3-12(4-7-13)5-8-18-19-14-9-15-16(22-11-21-15)10-17(14)23-18/h3-10H,11H2,1-2H3/b8-5-
InChIKeyFLQWYEHVGHRYFY-YVMONPNESA-N
XLogP4.26
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 3943071
2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol
CID 150250328
chloroform;N,N-diphenyl-4-[(E)-2-[2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]ethenyl]aniline
CID 139044492
N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
CID 25212461
4-(2-benzo[g][1,3]benzothiazol-2-ylethenyl)-N,N-dimethylaniline
CID 3551243
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole
CID 12031246
5-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 8831196

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline (CID 92933845) is 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C\c2nc3cc4c(cc3s2)OCO4)cc1.
What is the InChIKey of 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is FLQWYEHVGHRYFY-YVMONPNESA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-20(2)13-6-3-12(4-7-13)5-8-18-19-14-9-15-16(22-11-21-15)10-17(14)23-18/h3-10H,11H2,1-2H3/b8-5-.
What are the key properties of 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline?
4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 324.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 92933845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).