(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole

C33H29N2S2+ — CID 171983763

IUPAC(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
SMILESCCN1/C(=C/C=C/c2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)Sc2c1ccc1ccccc21
InChIInChI=1S/C33H29N2S2/c1-3-34-28-23-22-24-14-11-12-19-27(24)33(28)37-29(34)20-13-21-30-35(4-2)31(25-15-7-5-8-16-25)32(36-30)26-17-9-6-10-18-26/h5-23H,3-4H2,1-2H3/q+1
InChIKeyIWXQOLGOBSGSDG-UHFFFAOYSA-N
MW517.74 g/mol
LogP9.03
Rot. Bonds6

About (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole (PubChem CID 171983763) has the molecular formula C33H29N2S2+ and a molecular weight of 517.74 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
PubChem CID171983763
Molecular FormulaC33H29N2S2+
Molecular Weight517.74 g/mol
Exact Mass517.18
IUPAC Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
SMILESCCN1/C(=C/C=C/c2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)Sc2c1ccc1ccccc21
InChIInChI=1S/C33H29N2S2/c1-3-34-28-23-22-24-14-11-12-19-27(24)33(28)37-29(34)20-13-21-30-35(4-2)31(25-15-7-5-8-16-25)32(36-30)26-17-9-6-10-18-26/h5-23H,3-4H2,1-2H3/q+1
InChIKeyIWXQOLGOBSGSDG-UHFFFAOYSA-N
XLogP9.03
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 59.03
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

3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride
CID 57376392
(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 10223248
1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 58637899
2-[2-[2-chloro-3-[2-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[g][1,3]benzothiazole
CID 43833432
(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6433717
3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 72641557
2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide
CID 170839910
3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium
CID 2332446
(4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
CID 58082016
(2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole
CID 58582687
(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole
CID 6857294
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole
CID 6009806

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole (CID 171983763) is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole is CCN1/C(=C/C=C/c2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)Sc2c1ccc1ccccc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole?
The InChIKey is IWXQOLGOBSGSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2S2/c1-3-34-28-23-22-24-14-11-12-19-27(24)33(28)37-29(34)20-13-21-30-35(4-2)31(25-15-7-5-8-16-25)32(36-30)26-17-9-6-10-18-26/h5-23H,3-4H2,1-2H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole?
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole has a molecular weight of 517.74 g/mol, XLogP of 9.03, 6 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-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 171983763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).