(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide

C21H19Br2IN2S2 — CID 118731735

IUPAC(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide
SMILESCCN1/C(=C/C=C/c2sc3cc(Br)ccc3[n+]2CC)Sc2cc(Br)ccc21.[I-]
InChIInChI=1S/C21H19Br2N2S2.HI/c1-3-24-16-10-8-14(22)12-18(16)26-20(24)6-5-7-21-25(4-2)17-11-9-15(23)13-19(17)27-21;/h5-13H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyOWSFVOXMRJAGSZ-UHFFFAOYSA-M
MW650.24 g/mol
LogP4.22
Rot. Bonds4

About (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide

(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide (PubChem CID 118731735) has the molecular formula C21H19Br2IN2S2 and a molecular weight of 650.24 g/mol. Its IUPAC name is (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide
PubChem CID118731735
Molecular FormulaC21H19Br2IN2S2
Molecular Weight650.24 g/mol
Exact Mass647.84
IUPAC Name(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide
SMILESCCN1/C(=C/C=C/c2sc3cc(Br)ccc3[n+]2CC)Sc2cc(Br)ccc21.[I-]
InChIInChI=1S/C21H19Br2N2S2.HI/c1-3-24-16-10-8-14(22)12-18(16)26-20(24)6-5-7-21-25(4-2)17-11-9-15(23)13-19(17)27-21;/h5-13H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyOWSFVOXMRJAGSZ-UHFFFAOYSA-M
XLogP4.22
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.24
LogP ≤ 54.22
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

Dithiazanine Iodide
CID 5702697
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699
3,3'-Diethyl-9-methylthiacarbocyanine iodide
CID 6364517
3-ethyl-2-[(3-ethyl-3H-benzothiazol-2-ylidene)methyl]benzothiazolium iodide
CID 6504364
Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl)-, iodide
CID 6433197
Dithiazanine
CID 5473758
3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium
CID 5709760
Benzothiazolium, 2-[2-(dimethylamino)ethenyl]-3-ethyl-, iodide
CID 2849359
Cyanines, 1
CID 5474842
4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 10496851
3-Allyl-2-(3-(3-allylbenzothiazol-2(3H)-ylidene)prop-1-enyl)benzothiazolium iodide
CID 5362644

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide (CID 118731735) is (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide is CCN1/C(=C/C=C/c2sc3cc(Br)ccc3[n+]2CC)Sc2cc(Br)ccc21.[I-].
What is the InChIKey of (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide?
The InChIKey is OWSFVOXMRJAGSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19Br2N2S2.HI/c1-3-24-16-10-8-14(22)12-18(16)26-20(24)6-5-7-21-25(4-2)17-11-9-15(23)13-19(17)27-21;/h5-13H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide?
(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide has a molecular weight of 650.24 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole iodide is sourced from PubChem (CID 118731735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).