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

C30H27BrN2S2 — CID 6364602

IUPAC(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide
SMILESCCN1/C(=C/C(C)=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.[Br-]
InChIInChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyMPBRYMWMMKKRGC-UHFFFAOYSA-M
MW559.60 g/mol
LogP5.40
Rot. Bonds4

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

(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide (PubChem CID 6364602) has the molecular formula C30H27BrN2S2 and a molecular weight of 559.60 g/mol. Its IUPAC name is (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide.

Molecular Properties

Compound Name(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide
PubChem CID6364602
Molecular FormulaC30H27BrN2S2
Molecular Weight559.60 g/mol
Exact Mass558.08
IUPAC Name(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide
SMILESCCN1/C(=C/C(C)=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.[Br-]
InChIInChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyMPBRYMWMMKKRGC-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'}

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Related Compounds

AC 93253
CID 16078948
2-(2-(4-(Dimethylamino)phenyl)ethenyl)-1-methylnaphtho(1,2-d)(1,3)thiazol-1-ium iodide
CID 6433478
2-Methylnaphtho[2,3-d]thiazole
CID 81408
3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 2255545
Benzothiazolium, 3-(1-naphthalenylmethyl)-, bromide
CID 2843279
DK6A336Cpq
CID 5473461
4-[(E)-2-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 57396834
2-[4-(1,3-Dihydroisoindol-2-yl)butyl]-1,3-benzothiazole
CID 60165537
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide
CID 134130246
Naphtho[1,2-d]thiazole, 2-methyl-
CID 75892
Naphtho[1,2-d]thiazolium, 1-ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-2-methyl-1-propenyl]-, bromide
CID 111296
naphtho(1,2-d)thiazolium, 2-methyl-1-(3-sulfopropyl)-, inner salt
CID 102378

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide?
The IUPAC name of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide (CID 6364602) is (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide.
What is the SMILES notation for (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide?
The canonical SMILES for (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide is CCN1/C(=C/C(C)=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.[Br-].
What is the InChIKey of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide?
The InChIKey is MPBRYMWMMKKRGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide?
(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][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)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole bromide is sourced from PubChem (CID 6364602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).