2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole

C21H20N5S+ — CID 59838417

IUPAC2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole
SMILESCCN1C(=Cc2nc[n+](C)c3ncn(C)c23)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H20N5S/c1-4-26-18(11-16-20-21(23-13-24(20)2)25(3)12-22-16)27-17-10-9-14-7-5-6-8-15(14)19(17)26/h5-13H,4H2,1-3H3/q+1
InChIKeyIEZXAHNXURGZRI-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.88
Rot. Bonds2

About 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole

2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole (PubChem CID 59838417) has the molecular formula C21H20N5S+ and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole
PubChem CID59838417
Molecular FormulaC21H20N5S+
Molecular Weight374.49 g/mol
Exact Mass374.14
IUPAC Name2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole
SMILESCCN1C(=Cc2nc[n+](C)c3ncn(C)c23)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H20N5S/c1-4-26-18(11-16-20-21(23-13-24(20)2)25(3)12-22-16)27-17-10-9-14-7-5-6-8-15(14)19(17)26/h5-13H,4H2,1-3H3/q+1
InChIKeyIEZXAHNXURGZRI-UHFFFAOYSA-N
XLogP3.88
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-Methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine
CID 46903613
7-(1,3-Benzothiazol-4-ylmethyl)-8-methylpyrrolo[3,2-f]quinazoline-1,3-diamine
CID 172456521
N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine
CID 53252453
5-Ethyl-2-[2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]ethyl]-1,3-benzothiazole
CID 175828261
6-Fluoro-1,4-dimethyl-3-[4-methyl-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]sulfanylindole
CID 176021688
3-Naphthalen-2-ylsulfanyl-2-phenylimidazo[1,2-a]pyridine
CID 138982067
(9-Methylpurin-6-yl)-naphthalen-1-yldiazene
CID 178339250
4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine
CID 25124360
5-Methyl-3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-one
CID 10110700
6-Methyl-3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-one
CID 10134757
3-[[2-Methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-one
CID 10134758
3-[[4-(2-Methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-6-propan-2-yl-1,3-benzothiazol-2-one
CID 10158728

Frequently Asked Questions

What is the IUPAC name of 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole?
The IUPAC name of 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole (CID 59838417) is 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole is CCN1C(=Cc2nc[n+](C)c3ncn(C)c23)Sc2ccc3ccccc3c21.
What is the InChIKey of 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole?
The InChIKey is IEZXAHNXURGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N5S/c1-4-26-18(11-16-20-21(23-13-24(20)2)25(3)12-22-16)27-17-10-9-14-7-5-6-8-15(14)19(17)26/h5-13H,4H2,1-3H3/q+1.
What are the key properties of 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole?
2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole has a molecular weight of 374.49 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole is sourced from PubChem (CID 59838417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).