(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide

C30H27BrN2S2 — CID 44574141

IUPAC(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide
SMILESCCN1/C(=C/C(C)=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[Br-]
InChIInChI=1S/C30H27N2S2.BrH/c1-4-31-25-16-14-21-10-6-8-12-23(21)29(25)33-27(31)18-20(3)19-28-32(5-2)26-17-15-22-11-7-9-13-24(22)30(26)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyHOIBMGNZSCTDBI-UHFFFAOYSA-M
MW559.60 g/mol
LogP5.40
Rot. Bonds4

About (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide

(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide (PubChem CID 44574141) has the molecular formula C30H27BrN2S2 and a molecular weight of 559.60 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide
PubChem CID44574141
Molecular FormulaC30H27BrN2S2
Molecular Weight559.60 g/mol
Exact Mass558.08
IUPAC Name(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide
SMILESCCN1/C(=C/C(C)=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[Br-]
InChIInChI=1S/C30H27N2S2.BrH/c1-4-31-25-16-14-21-10-6-8-12-23(21)29(25)33-27(31)18-20(3)19-28-32(5-2)26-17-15-22-11-7-9-13-24(22)30(26)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyHOIBMGNZSCTDBI-UHFFFAOYSA-M
XLogP5.40
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 55.40
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'}

Analyze (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide with MolForge

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Related Compounds

Thioflavin T
CID 16953
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
Stains-all
CID 6364602
2-(2-(4-(Dimethylamino)phenyl)ethenyl)-1-methylnaphtho(1,2-d)(1,3)thiazol-1-ium iodide
CID 6433478
Styryl 7
CID 1549069
2-(4-(Dimethylamino)phenyl)-3,6-dimethyl-1,3-benzothiazol-3-ium
CID 16954
4-[6-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 44428903
2-Methylnaphtho[2,3-d]thiazole
CID 81408
DK6A336Cpq
CID 5473461
2-(4-(Dimethylamino)styryl)-3-methylbenzo(d)thiazol-3-ium
CID 5473542
(E)-2-(4-(Dimethylamino)styryl)-3-ethylbenzo[d]thiazol-3-ium
CID 6183972
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 9870827

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide (CID 44574141) is (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide is CCN1/C(=C/C(C)=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[Br-].
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide?
The InChIKey is HOIBMGNZSCTDBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27N2S2.BrH/c1-4-31-25-16-14-21-10-6-8-12-23(21)29(25)33-27(31)18-20(3)19-28-32(5-2)26-17-15-22-11-7-9-13-24(22)30(26)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide?
(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide has a molecular weight of 559.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole bromide is sourced from PubChem (CID 44574141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).