6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one

C10H11NO2S — CID 3062837

IUPAC6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one
SMILESCCOc1cc(C)c2[nH]c(=O)sc2c1
InChIInChI=1S/C10H11NO2S/c1-3-13-7-4-6(2)9-8(5-7)14-10(12)11-9/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyCTPPNXZSWAHPNJ-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.30
Rot. Bonds2

About 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one

6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one (PubChem CID 3062837) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one
PubChem CID3062837
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one
SMILESCCOc1cc(C)c2[nH]c(=O)sc2c1
InChIInChI=1S/C10H11NO2S/c1-3-13-7-4-6(2)9-8(5-7)14-10(12)11-9/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyCTPPNXZSWAHPNJ-UHFFFAOYSA-N
XLogP2.30
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one (CID 3062837) is 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one is CCOc1cc(C)c2[nH]c(=O)sc2c1.
What is the InChIKey of 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one?
The InChIKey is CTPPNXZSWAHPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-3-13-7-4-6(2)9-8(5-7)14-10(12)11-9/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one?
6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one has a molecular weight of 209.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-methyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 3062837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).