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

C21H21IN2S2 — CID 54612009

IUPAC(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C\C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIInChI=1S/C21H21N2S2.HI/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;1H/q+1;/p-1
InChIKeyVZBILKJHDPEENF-UHFFFAOYSA-M
MW492.45 g/mol
LogP2.70
Rot. Bonds4

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

(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide (PubChem CID 54612009) has the molecular formula C21H21IN2S2 and a molecular weight of 492.45 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
PubChem CID54612009
Molecular FormulaC21H21IN2S2
Molecular Weight492.45 g/mol
Exact Mass492.02
IUPAC Name(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C\C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIInChI=1S/C21H21N2S2.HI/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;1H/q+1;/p-1
InChIKeyVZBILKJHDPEENF-UHFFFAOYSA-M
XLogP2.70
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Accelerator DM
CID 8447
Accelerator CZ
CID 7232
Dithiazanine Iodide
CID 5702697
2-(Methylthio)benzothiazole
CID 11989
2-Methylbenzothiazole
CID 8446
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
Zinc mercaptobenzothiazole
CID 9071
2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
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 (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide (CID 54612009) is (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide is CCN1/C(=C\C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-].
What is the InChIKey of (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide?
The InChIKey is VZBILKJHDPEENF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2S2.HI/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;1H/q+1;/p-1.
What are the key properties of (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide?
(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide has a molecular weight of 492.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 54612009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).