3,5,6-trimethyl-1,3-benzothiazol-2-one

C10H11NOS — CID 54387325

IUPAC3,5,6-trimethyl-1,3-benzothiazol-2-one
SMILESCc1cc2sc(=O)n(C)c2cc1C
InChIInChI=1S/C10H11NOS/c1-6-4-8-9(5-7(6)2)13-10(12)11(8)3/h4-5H,1-3H3
InChIKeyVEDLVKKCPBWADD-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.22
Rot. Bonds

About 3,5,6-trimethyl-1,3-benzothiazol-2-one

3,5,6-trimethyl-1,3-benzothiazol-2-one (PubChem CID 54387325) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 3,5,6-trimethyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3,5,6-trimethyl-1,3-benzothiazol-2-one
PubChem CID54387325
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name3,5,6-trimethyl-1,3-benzothiazol-2-one
SMILESCc1cc2sc(=O)n(C)c2cc1C
InChIInChI=1S/C10H11NOS/c1-6-4-8-9(5-7(6)2)13-10(12)11(8)3/h4-5H,1-3H3
InChIKeyVEDLVKKCPBWADD-UHFFFAOYSA-N
XLogP2.22
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-1,3-benzothiazol-2-one?
The IUPAC name of 3,5,6-trimethyl-1,3-benzothiazol-2-one (CID 54387325) is 3,5,6-trimethyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3,5,6-trimethyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3,5,6-trimethyl-1,3-benzothiazol-2-one is Cc1cc2sc(=O)n(C)c2cc1C.
What is the InChIKey of 3,5,6-trimethyl-1,3-benzothiazol-2-one?
The InChIKey is VEDLVKKCPBWADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-6-4-8-9(5-7(6)2)13-10(12)11(8)3/h4-5H,1-3H3.
What are the key properties of 3,5,6-trimethyl-1,3-benzothiazol-2-one?
3,5,6-trimethyl-1,3-benzothiazol-2-one has a molecular weight of 193.27 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 54387325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).