6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

C12H15NO4S — CID 70033335

IUPAC6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCCOc1cc(C(C)C)c2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C12H15NO4S/c1-4-17-8-5-9(7(2)3)11-10(6-8)18(15,16)13-12(11)14/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyYLBPNSBKFLYJJG-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.64
Rot. Bonds3

About 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 70033335) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID70033335
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCCOc1cc(C(C)C)c2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C12H15NO4S/c1-4-17-8-5-9(7(2)3)11-10(6-8)18(15,16)13-12(11)14/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyYLBPNSBKFLYJJG-UHFFFAOYSA-N
XLogP1.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 70033335) is 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is CCOc1cc(C(C)C)c2c(c1)S(=O)(=O)NC2=O.
What is the InChIKey of 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is YLBPNSBKFLYJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-4-17-8-5-9(7(2)3)11-10(6-8)18(15,16)13-12(11)14/h5-7H,4H2,1-3H3,(H,13,14).
What are the key properties of 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 269.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 70033335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).