3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine

C17H18N3S+ — CID 57316813

IUPAC3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine
SMILESCN(/C=C/c1sc2cc(N)ccc2[n+]1C)c1ccccc1
InChIInChI=1S/C17H18N3S/c1-19(14-6-4-3-5-7-14)11-10-17-20(2)15-9-8-13(18)12-16(15)21-17/h3-12H,18H2,1-2H3/q+1
InChIKeyXHYGQDMLFGOMPS-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.42
Rot. Bonds3

About 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine

3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine (PubChem CID 57316813) has the molecular formula C17H18N3S+ and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine
PubChem CID57316813
Molecular FormulaC17H18N3S+
Molecular Weight296.42 g/mol
Exact Mass296.12
IUPAC Name3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine
SMILESCN(/C=C/c1sc2cc(N)ccc2[n+]1C)c1ccccc1
InChIInChI=1S/C17H18N3S/c1-19(14-6-4-3-5-7-14)11-10-17-20(2)15-9-8-13(18)12-16(15)21-17/h3-12H,18H2,1-2H3/q+1
InChIKeyXHYGQDMLFGOMPS-UHFFFAOYSA-N
XLogP3.42
TPSA33.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
CID 5337526
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide
CID 135703100
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide
CID 139604449
4-methyl-3-[(N-methylanilino)methyl]aniline
CID 82128220
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
(2Z)-2-[(2E,4E)-5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole iodide
CID 6540448
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-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine?
The IUPAC name of 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine (CID 57316813) is 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine.
What is the SMILES notation for 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine?
The canonical SMILES for 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine is CN(/C=C/c1sc2cc(N)ccc2[n+]1C)c1ccccc1.
What is the InChIKey of 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine?
The InChIKey is XHYGQDMLFGOMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3S/c1-19(14-6-4-3-5-7-14)11-10-17-20(2)15-9-8-13(18)12-16(15)21-17/h3-12H,18H2,1-2H3/q+1.
What are the key properties of 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine?
3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine has a molecular weight of 296.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine is sourced from PubChem (CID 57316813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).