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

C19H21N2S+ — CID 57396834

IUPAC4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCc1ccc2sc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c2c1
InChIInChI=1S/C19H21N2S/c1-14-5-11-18-17(13-14)21(4)19(22-18)12-8-15-6-9-16(10-7-15)20(2)3/h5-13H,1-4H3/q+1
InChIKeyCBMSMXNCLRDWKM-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.27
Rot. Bonds3

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

4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 57396834) has the molecular formula C19H21N2S+ and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID57396834
Molecular FormulaC19H21N2S+
Molecular Weight309.46 g/mol
Exact Mass309.14
IUPAC Name4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCc1ccc2sc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c2c1
InChIInChI=1S/C19H21N2S/c1-14-5-11-18-17(13-14)21(4)19(22-18)12-8-15-6-9-16(10-7-15)20(2)3/h5-13H,1-4H3/q+1
InChIKeyCBMSMXNCLRDWKM-UHFFFAOYSA-N
XLogP4.27
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Dithiazanine Iodide
CID 5702697
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
Thioflavin T
CID 16953
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
3,3'-Diethyl-9-methylthiacarbocyanine iodide
CID 6364517
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 396813
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 57396834) is 4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is Cc1ccc2sc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c2c1.
What is the InChIKey of 4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is CBMSMXNCLRDWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2S/c1-14-5-11-18-17(13-14)21(4)19(22-18)12-8-15-6-9-16(10-7-15)20(2)3/h5-13H,1-4H3/q+1.
What are the key properties of 4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 309.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 57396834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).