3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium

C21H23N2S+ — CID 118242626

IUPAC3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C2/N(C)c3ccccc3C2(C)C)sc2ccccc21
InChIInChI=1S/C21H23N2S/c1-5-23-17-12-8-9-13-18(17)24-20(23)14-19-21(2,3)15-10-6-7-11-16(15)22(19)4/h6-14H,5H2,1-4H3/q+1
InChIKeyPGDQCALUOGNFOM-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.98
Rot. Bonds2

About 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium

3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium (PubChem CID 118242626) has the molecular formula C21H23N2S+ and a molecular weight of 335.50 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium
PubChem CID118242626
Molecular FormulaC21H23N2S+
Molecular Weight335.50 g/mol
Exact Mass335.16
IUPAC Name3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C2/N(C)c3ccccc3C2(C)C)sc2ccccc21
InChIInChI=1S/C21H23N2S/c1-5-23-17-12-8-9-13-18(17)24-20(23)14-19-21(2,3)15-10-6-7-11-16(15)22(19)4/h6-14H,5H2,1-4H3/q+1
InChIKeyPGDQCALUOGNFOM-UHFFFAOYSA-N
XLogP4.98
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 2859122
3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 6997894
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281
3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 765950
(E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 177394036
2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 72533045
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole
CID 72639550
3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium
CID 4158080
3-[2-[(1E,3E,5E,7Z)-7-(1-dodecyl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium
CID 23105017
2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one
CID 157057104
3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride
CID 173189949

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium (CID 118242626) is 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C2/N(C)c3ccccc3C2(C)C)sc2ccccc21.
What is the InChIKey of 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium?
The InChIKey is PGDQCALUOGNFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2S/c1-5-23-17-12-8-9-13-18(17)24-20(23)14-19-21(2,3)15-10-6-7-11-16(15)22(19)4/h6-14H,5H2,1-4H3/q+1.
What are the key properties of 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium?
3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium has a molecular weight of 335.50 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 118242626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).