2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole

C25H22N2S4 — CID 4196112

IUPAC2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1cc(C)c(CSc2nc3ccccc3s2)c(C)c1CSc1nc2ccccc2s1
InChIInChI=1S/C25H22N2S4/c1-15-12-16(2)19(14-29-25-27-21-9-5-7-11-23(21)31-25)17(3)18(15)13-28-24-26-20-8-4-6-10-22(20)30-24/h4-12H,13-14H2,1-3H3
InChIKeyJKLKWLFBIBTDIQ-UHFFFAOYSA-N
MW478.73 g/mol
LogP8.42
Rot. Bonds6

About 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole

2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 4196112) has the molecular formula C25H22N2S4 and a molecular weight of 478.73 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
PubChem CID4196112
Molecular FormulaC25H22N2S4
Molecular Weight478.73 g/mol
Exact Mass478.07
IUPAC Name2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1cc(C)c(CSc2nc3ccccc3s2)c(C)c1CSc1nc2ccccc2s1
InChIInChI=1S/C25H22N2S4/c1-15-12-16(2)19(14-29-25-27-21-9-5-7-11-23(21)31-25)17(3)18(15)13-28-24-26-20-8-4-6-10-22(20)30-24/h4-12H,13-14H2,1-3H3
InChIKeyJKLKWLFBIBTDIQ-UHFFFAOYSA-N
XLogP8.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole with MolForge

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Related Compounds

1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 2146408
7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 17459392
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-4-amine
CID 79260065
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64615749
2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole
CID 11363202
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole (CID 4196112) is 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole is Cc1cc(C)c(CSc2nc3ccccc3s2)c(C)c1CSc1nc2ccccc2s1.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is JKLKWLFBIBTDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2S4/c1-15-12-16(2)19(14-29-25-27-21-9-5-7-11-23(21)31-25)17(3)18(15)13-28-24-26-20-8-4-6-10-22(20)30-24/h4-12H,13-14H2,1-3H3.
What are the key properties of 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole?
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 478.73 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 4196112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).