3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole

C21H21N2S2+ — CID 13487

IUPAC3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
SMILESCCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIInChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
InChIKeyJGLWGLKNDHZFAP-UHFFFAOYSA-N
MW365.55 g/mol
LogP5.70
Rot. Bonds4

About 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole

3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole (PubChem CID 13487) has the molecular formula C21H21N2S2+ and a molecular weight of 365.55 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
PubChem CID13487
Molecular FormulaC21H21N2S2+
Molecular Weight365.55 g/mol
Exact Mass365.11
IUPAC Name3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
SMILESCCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIInChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
InChIKeyJGLWGLKNDHZFAP-UHFFFAOYSA-N
XLogP5.70
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Accelerator DM
CID 8447
2-(Thiocyanomethylthio)benzothiazole
CID 30692
Accelerator CZ
CID 7232
Dithiazanine Iodide
CID 5702697
2-(Methylthio)benzothiazole
CID 11989
2-Methylbenzothiazole
CID 8446
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Zinc mercaptobenzothiazole
CID 9071
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
N,N-dicyclohexyl-2-benzothiazolesulfenamide
CID 21080
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole (CID 13487) is 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole is CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.
What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The InChIKey is JGLWGLKNDHZFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole has a molecular weight of 365.55 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 13487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).