4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C19H21N2OS+ — CID 18830136

IUPAC4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/C19H21N2OS/c1-20(2)15-8-5-14(6-9-15)7-12-19-21(3)17-11-10-16(22-4)13-18(17)23-19/h5-13H,1-4H3/q+1
InChIKeyFKXJMFSRTKDUIK-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.97
Rot. Bonds4

About 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 18830136) has the molecular formula C19H21N2OS+ and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID18830136
Molecular FormulaC19H21N2OS+
Molecular Weight325.46 g/mol
Exact Mass325.14
IUPAC Name4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/C19H21N2OS/c1-20(2)15-8-5-14(6-9-15)7-12-19-21(3)17-11-10-16(22-4)13-18(17)23-19/h5-13H,1-4H3/q+1
InChIKeyFKXJMFSRTKDUIK-UHFFFAOYSA-N
XLogP3.97
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67571860
4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
CID 58659961
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium
CID 123959958
N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
CID 11123424
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106
N,N-dimethyl-4-[(1E,3E)-3-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
CID 11070597
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 85073346

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 18830136) is 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is COc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2C.
What is the InChIKey of 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is FKXJMFSRTKDUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2OS/c1-20(2)15-8-5-14(6-9-15)7-12-19-21(3)17-11-10-16(22-4)13-18(17)23-19/h5-13H,1-4H3/q+1.
What are the key properties of 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 325.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 18830136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).