2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole

C18H16N2S6 — CID 18349410

IUPAC2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
SMILESc1ccc2sc(SSCCCCSSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H16N2S6/c1-3-9-15-13(7-1)19-17(23-15)25-21-11-5-6-12-22-26-18-20-14-8-2-4-10-16(14)24-18/h1-4,7-10H,5-6,11-12H2
InChIKeyBTPMVCNRPLMXEM-UHFFFAOYSA-N
MW452.74 g/mol
LogP7.87
Rot. Bonds9

About 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole

2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole (PubChem CID 18349410) has the molecular formula C18H16N2S6 and a molecular weight of 452.74 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
PubChem CID18349410
Molecular FormulaC18H16N2S6
Molecular Weight452.74 g/mol
Exact Mass451.96
IUPAC Name2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
SMILESc1ccc2sc(SSCCCCSSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H16N2S6/c1-3-9-15-13(7-1)19-17(23-15)25-21-11-5-6-12-22-26-18-20-14-8-2-4-10-16(14)24-18/h1-4,7-10H,5-6,11-12H2
InChIKeyBTPMVCNRPLMXEM-UHFFFAOYSA-N
XLogP7.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.74
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
4-(1,3-benzothiazol-2-yltetrasulfanyl)butyl-trimethoxysilane
CID 54109988
2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole
CID 151672568
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 597356

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole (CID 18349410) is 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole is c1ccc2sc(SSCCCCSSc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole?
The InChIKey is BTPMVCNRPLMXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S6/c1-3-9-15-13(7-1)19-17(23-15)25-21-11-5-6-12-22-26-18-20-14-8-2-4-10-16(14)24-18/h1-4,7-10H,5-6,11-12H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole?
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole has a molecular weight of 452.74 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 18349410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).