2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole

C36H36N4S4 — CID 158272467

IUPAC2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole
SMILESCc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2scnc2c1C.Cc1nc2c(C)cccc2s1
InChIInChI=1S/4C9H9NS/c1-6-3-4-8-9(7(6)2)10-5-11-8;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;1-6-4-3-5-8-9(6)10-7(2)11-8/h4*3-5H,1-2H3
InChIKeyGJEZVWWEKUXECD-UHFFFAOYSA-N
MW652.98 g/mol
LogP11.65
Rot. Bonds

About 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole

2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole (PubChem CID 158272467) has the molecular formula C36H36N4S4 and a molecular weight of 652.98 g/mol. Its IUPAC name is 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole
PubChem CID158272467
Molecular FormulaC36H36N4S4
Molecular Weight652.98 g/mol
Exact Mass652.18
IUPAC Name2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole
SMILESCc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2scnc2c1C.Cc1nc2c(C)cccc2s1
InChIInChI=1S/4C9H9NS/c1-6-3-4-8-9(7(6)2)10-5-11-8;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;1-6-4-3-5-8-9(6)10-7(2)11-8/h4*3-5H,1-2H3
InChIKeyGJEZVWWEKUXECD-UHFFFAOYSA-N
XLogP11.65
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.98
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole?
The IUPAC name of 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole (CID 158272467) is 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole is Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2scnc2c1C.Cc1nc2c(C)cccc2s1.
What is the InChIKey of 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole?
The InChIKey is GJEZVWWEKUXECD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H9NS/c1-6-3-4-8-9(7(6)2)10-5-11-8;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;1-6-4-3-5-8-9(6)10-7(2)11-8/h4*3-5H,1-2H3.
What are the key properties of 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole?
2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole has a molecular weight of 652.98 g/mol, XLogP of 11.65, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 158272467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).