2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole

C20H20N2S4 — CID 139653481

IUPAC2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
SMILESCC(CSSCC(C)c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C20H20N2S4/c1-13(19-21-15-7-3-5-9-17(15)25-19)11-23-24-12-14(2)20-22-16-8-4-6-10-18(16)26-20/h3-10,13-14H,11-12H2,1-2H3
InChIKeyHRWVFGMTRGXPAH-UHFFFAOYSA-N
MW416.66 g/mol
LogP7.19
Rot. Bonds7

About 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole

2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole (PubChem CID 139653481) has the molecular formula C20H20N2S4 and a molecular weight of 416.66 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
PubChem CID139653481
Molecular FormulaC20H20N2S4
Molecular Weight416.66 g/mol
Exact Mass416.05
IUPAC Name2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
SMILESCC(CSSCC(C)c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C20H20N2S4/c1-13(19-21-15-7-3-5-9-17(15)25-19)11-23-24-12-14(2)20-22-16-8-4-6-10-18(16)26-20/h3-10,13-14H,11-12H2,1-2H3
InChIKeyHRWVFGMTRGXPAH-UHFFFAOYSA-N
XLogP7.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.66
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721848
1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
CID 61100465
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
CID 10856987
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methoxypropan-2-amine
CID 43177919
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine
CID 130250700
2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
CID 173322755
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 81398235

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole (CID 139653481) is 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole is CC(CSSCC(C)c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole?
The InChIKey is HRWVFGMTRGXPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S4/c1-13(19-21-15-7-3-5-9-17(15)25-19)11-23-24-12-14(2)20-22-16-8-4-6-10-18(16)26-20/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole?
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole has a molecular weight of 416.66 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 139653481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).