2,5,7-trimethyl-1,3-benzothiazole

C10H11NS — CID 3728905

IUPAC2,5,7-trimethyl-1,3-benzothiazole
SMILESCc1cc(C)c2sc(C)nc2c1
InChIInChI=1S/C10H11NS/c1-6-4-7(2)10-9(5-6)11-8(3)12-10/h4-5H,1-3H3
InChIKeyRAXRNJIUSJAKMT-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.22
Rot. Bonds

About 2,5,7-trimethyl-1,3-benzothiazole

2,5,7-trimethyl-1,3-benzothiazole (PubChem CID 3728905) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2,5,7-trimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2,5,7-trimethyl-1,3-benzothiazole
PubChem CID3728905
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name2,5,7-trimethyl-1,3-benzothiazole
SMILESCc1cc(C)c2sc(C)nc2c1
InChIInChI=1S/C10H11NS/c1-6-4-7(2)10-9(5-6)11-8(3)12-10/h4-5H,1-3H3
InChIKeyRAXRNJIUSJAKMT-UHFFFAOYSA-N
XLogP3.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-1,3-benzothiazole?
The IUPAC name of 2,5,7-trimethyl-1,3-benzothiazole (CID 3728905) is 2,5,7-trimethyl-1,3-benzothiazole.
What is the SMILES notation for 2,5,7-trimethyl-1,3-benzothiazole?
The canonical SMILES for 2,5,7-trimethyl-1,3-benzothiazole is Cc1cc(C)c2sc(C)nc2c1.
What is the InChIKey of 2,5,7-trimethyl-1,3-benzothiazole?
The InChIKey is RAXRNJIUSJAKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-6-4-7(2)10-9(5-6)11-8(3)12-10/h4-5H,1-3H3.
What are the key properties of 2,5,7-trimethyl-1,3-benzothiazole?
2,5,7-trimethyl-1,3-benzothiazole has a molecular weight of 177.27 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-1,3-benzothiazole is sourced from PubChem (CID 3728905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).