2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole

C26H20N2S2 — CID 4170826

IUPAC2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole
SMILESc1ccc2c(c1)ccc1sc(CCCCc3nc4ccc5ccccc5c4s3)nc12
InChIInChI=1S/C26H20N2S2/c1-3-9-19-17(7-1)14-16-22-25(19)28-24(29-22)12-6-5-11-23-27-21-15-13-18-8-2-4-10-20(18)26(21)30-23/h1-4,7-10,13-16H,5-6,11-12H2
InChIKeyDMKNAYXXAUOOGK-UHFFFAOYSA-N
MW424.59 g/mol
LogP7.78
Rot. Bonds5

About 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole

2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole (PubChem CID 4170826) has the molecular formula C26H20N2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole
PubChem CID4170826
Molecular FormulaC26H20N2S2
Molecular Weight424.59 g/mol
Exact Mass424.11
IUPAC Name2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole
SMILESc1ccc2c(c1)ccc1sc(CCCCc3nc4ccc5ccccc5c4s3)nc12
InChIInChI=1S/C26H20N2S2/c1-3-9-19-17(7-1)14-16-22-25(19)28-24(29-22)12-6-5-11-23-27-21-15-13-18-8-2-4-10-20(18)26(21)30-23/h1-4,7-10,13-16H,5-6,11-12H2
InChIKeyDMKNAYXXAUOOGK-UHFFFAOYSA-N
XLogP7.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Stains-all
CID 6364602
2-(2-(4-(Dimethylamino)phenyl)ethenyl)-1-methylnaphtho(1,2-d)(1,3)thiazol-1-ium iodide
CID 6433478
4-[6-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 44428903
4-[6-(1,3-Benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-iodoaniline
CID 44428904
2-Methylnaphtho[2,3-d]thiazole
CID 81408
C.I. Ingrain Yellow 1
CID 25021211
DK6A336Cpq
CID 5473461
4-[6-(1,3-Benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428892
4-[6-(6-Fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428896
Naphtho[1,2-d]thiazole, 2-methyl-
CID 75892
2-Methylnaphtho[2,1-d]thiazole
CID 89575
1-Methyl-2-(2-((1-methylnaphtho[1,2-d]thiazol-2(1H)-ylidene)methyl)but-1-en-1-yl)naphtho[1,2-d]thiazol-1-ium
CID 5939649

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole?
The IUPAC name of 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole (CID 4170826) is 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole?
The canonical SMILES for 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole is c1ccc2c(c1)ccc1sc(CCCCc3nc4ccc5ccccc5c4s3)nc12.
What is the InChIKey of 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole?
The InChIKey is DMKNAYXXAUOOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2S2/c1-3-9-19-17(7-1)14-16-22-25(19)28-24(29-22)12-6-5-11-23-27-21-15-13-18-8-2-4-10-20(18)26(21)30-23/h1-4,7-10,13-16H,5-6,11-12H2.
What are the key properties of 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole?
2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole has a molecular weight of 424.59 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[e][1,3]benzothiazol-2-ylbutyl)benzo[g][1,3]benzothiazole is sourced from PubChem (CID 4170826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).