3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole

C32H29N2OS2+ — CID 4221769

IUPAC3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole
SMILESCCN1C(=Cc2sc3cc(C=Cc4ccc(OC)cc4)ccc3[n+]2CC)Sc2c1ccc1ccccc21
InChIInChI=1S/C32H29N2OS2/c1-4-33-27-18-14-23(11-10-22-12-16-25(35-3)17-13-22)20-29(27)36-30(33)21-31-34(5-2)28-19-15-24-8-6-7-9-26(24)32(28)37-31/h6-21H,4-5H2,1-3H3/q+1
InChIKeyASEHURLMODPIHD-UHFFFAOYSA-N
MW521.73 g/mol
LogP8.47
Rot. Bonds6

About 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole

3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole (PubChem CID 4221769) has the molecular formula C32H29N2OS2+ and a molecular weight of 521.73 g/mol. Its IUPAC name is 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole
PubChem CID4221769
Molecular FormulaC32H29N2OS2+
Molecular Weight521.73 g/mol
Exact Mass521.17
IUPAC Name3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole
SMILESCCN1C(=Cc2sc3cc(C=Cc4ccc(OC)cc4)ccc3[n+]2CC)Sc2c1ccc1ccccc21
InChIInChI=1S/C32H29N2OS2/c1-4-33-27-18-14-23(11-10-22-12-16-25(35-3)17-13-22)20-29(27)36-30(33)21-31-34(5-2)28-19-15-24-8-6-7-9-26(24)32(28)37-31/h6-21H,4-5H2,1-3H3/q+1
InChIKeyASEHURLMODPIHD-UHFFFAOYSA-N
XLogP8.47
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
[2-(2-Chloro-benzothiazol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10573100
(2-Benzothiazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11793296
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
N,N-dimethyl-4-[(E)-2-[3-(4-phenoxybutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57392730
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 57394203
4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 57396836
N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57398016
N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57401432
2-[1-[1-[2-(4-Methoxyphenyl)ethyl]-4-piperidinyl]ethenyl]benzothiazole
CID 18930366
2-[4-[2-(4-Methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190477

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole?
The IUPAC name of 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole (CID 4221769) is 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole.
What is the SMILES notation for 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole?
The canonical SMILES for 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole is CCN1C(=Cc2sc3cc(C=Cc4ccc(OC)cc4)ccc3[n+]2CC)Sc2c1ccc1ccccc21.
What is the InChIKey of 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole?
The InChIKey is ASEHURLMODPIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N2OS2/c1-4-33-27-18-14-23(11-10-22-12-16-25(35-3)17-13-22)20-29(27)36-30(33)21-31-34(5-2)28-19-15-24-8-6-7-9-26(24)32(28)37-31/h6-21H,4-5H2,1-3H3/q+1.
What are the key properties of 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole?
3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole has a molecular weight of 521.73 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[3-ethyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 4221769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).