N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride

C17H17ClN2S — CID 45109732

IUPACN-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
SMILESCC[n+]1c(/C=C/Nc2ccccc2)sc2ccccc21.[Cl-]
InChIInChI=1S/C17H16N2S.ClH/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14;/h3-13H,2H2,1H3;1H
InChIKeyQFDVEFYWLLIFTM-UHFFFAOYSA-N
MW316.86 g/mol
LogP1.30
Rot. Bonds4

About N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride

N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride (PubChem CID 45109732) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride.

Molecular Properties

Compound NameN-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
PubChem CID45109732
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC NameN-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
SMILESCC[n+]1c(/C=C/Nc2ccccc2)sc2ccccc21.[Cl-]
InChIInChI=1S/C17H16N2S.ClH/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14;/h3-13H,2H2,1H3;1H
InChIKeyQFDVEFYWLLIFTM-UHFFFAOYSA-N
XLogP1.30
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline
CID 6041777
N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine
CID 58601261
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 71380353
4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide
CID 86585226
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium
CID 132514178

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride?
The IUPAC name of N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride (CID 45109732) is N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride.
What is the SMILES notation for N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride?
The canonical SMILES for N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride is CC[n+]1c(/C=C/Nc2ccccc2)sc2ccccc21.[Cl-].
What is the InChIKey of N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride?
The InChIKey is QFDVEFYWLLIFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S.ClH/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14;/h3-13H,2H2,1H3;1H.
What are the key properties of N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride?
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride has a molecular weight of 316.86 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride is sourced from PubChem (CID 45109732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).