4,7-diethoxy-2-methyl-1,3-benzothiazole

C12H15NO2S — CID 762833

IUPAC4,7-diethoxy-2-methyl-1,3-benzothiazole
SMILESCCOc1ccc(OCC)c2sc(C)nc12
InChIInChI=1S/C12H15NO2S/c1-4-14-9-6-7-10(15-5-2)12-11(9)13-8(3)16-12/h6-7H,4-5H2,1-3H3
InChIKeyGBPUTVPNKOQBPQ-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.40
Rot. Bonds4

About 4,7-diethoxy-2-methyl-1,3-benzothiazole

4,7-diethoxy-2-methyl-1,3-benzothiazole (PubChem CID 762833) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4,7-diethoxy-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-diethoxy-2-methyl-1,3-benzothiazole
PubChem CID762833
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4,7-diethoxy-2-methyl-1,3-benzothiazole
SMILESCCOc1ccc(OCC)c2sc(C)nc12
InChIInChI=1S/C12H15NO2S/c1-4-14-9-6-7-10(15-5-2)12-11(9)13-8(3)16-12/h6-7H,4-5H2,1-3H3
InChIKeyGBPUTVPNKOQBPQ-UHFFFAOYSA-N
XLogP3.40
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-diethoxy-2-methyl-1,3-benzothiazole?
The IUPAC name of 4,7-diethoxy-2-methyl-1,3-benzothiazole (CID 762833) is 4,7-diethoxy-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 4,7-diethoxy-2-methyl-1,3-benzothiazole?
The canonical SMILES for 4,7-diethoxy-2-methyl-1,3-benzothiazole is CCOc1ccc(OCC)c2sc(C)nc12.
What is the InChIKey of 4,7-diethoxy-2-methyl-1,3-benzothiazole?
The InChIKey is GBPUTVPNKOQBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-4-14-9-6-7-10(15-5-2)12-11(9)13-8(3)16-12/h6-7H,4-5H2,1-3H3.
What are the key properties of 4,7-diethoxy-2-methyl-1,3-benzothiazole?
4,7-diethoxy-2-methyl-1,3-benzothiazole has a molecular weight of 237.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diethoxy-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 762833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).