bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole

C51H48N6OS7 — CID 158085061

IUPACbis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccccc2s1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(O)ccc2s1.Cc1nc2ccccc2s1
InChIInChI=1S/3C9H9NS.C8H7NOS.C8H7NS2.C8H7NS/c2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-9-7-4-6(10)2-3-8(7)11-5;1-10-8-9-6-4-2-3-5-7(6)11-8;1-6-9-7-4-2-3-5-8(7)10-6/h3*3-5H,1-2H3;2-4,10H,1H3;2-5H,1H3;2-5H,1H3
InChIKeyFNKLQJOPHCNUDD-UHFFFAOYSA-N
MW985.45 g/mol
LogP16.67
Rot. Bonds1

About bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole

bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole (PubChem CID 158085061) has the molecular formula C51H48N6OS7 and a molecular weight of 985.45 g/mol. Its IUPAC name is bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Namebis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole
PubChem CID158085061
Molecular FormulaC51H48N6OS7
Molecular Weight985.45 g/mol
Exact Mass984.19
IUPAC Namebis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccccc2s1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(O)ccc2s1.Cc1nc2ccccc2s1
InChIInChI=1S/3C9H9NS.C8H7NOS.C8H7NS2.C8H7NS/c2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-9-7-4-6(10)2-3-8(7)11-5;1-10-8-9-6-4-2-3-5-7(6)11-8;1-6-9-7-4-2-3-5-8(7)10-6/h3*3-5H,1-2H3;2-4,10H,1H3;2-5H,1H3;2-5H,1H3
InChIKeyFNKLQJOPHCNUDD-UHFFFAOYSA-N
XLogP16.67
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.45
LogP ≤ 516.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole (CID 158085061) is bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole is CSc1nc2ccccc2s1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(O)ccc2s1.Cc1nc2ccccc2s1.
What is the InChIKey of bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is FNKLQJOPHCNUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H9NS.C8H7NOS.C8H7NS2.C8H7NS/c2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-9-7-4-6(10)2-3-8(7)11-5;1-10-8-9-6-4-2-3-5-7(6)11-8;1-6-9-7-4-2-3-5-8(7)10-6/h3*3-5H,1-2H3;2-4,10H,1H3;2-5H,1H3;2-5H,1H3.
What are the key properties of bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole?
bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 985.45 g/mol, XLogP of 16.67, 1 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 158085061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).