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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Related Compounds

4,6-diethoxy-1,1-dioxo-1,2-benzothiazol-3-one;N-ethylethanamine
CID 172731477
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 67825210
7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82213874
2-(4-ethoxy-2-propan-2-ylphenyl)ethanamine
CID 82054124
1-tert-butyl-3-ethoxy-5-propan-2-ylbenzene
CID 155760642
4-ethoxy-2-methoxy-1-propan-2-ylbenzene
CID 176811601
2-[1-(4-ethoxy-2,6-dimethylphenyl)propan-2-yl]propane-1,3-diamine
CID 83940188
6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 137413322
1-(3,5-diethoxyphenyl)-2-methylpropan-1-ol
CID 70065234
(2R)-1-(3,5-diethoxyphenyl)propan-2-amine
CID 139743645
2,6-dibromo-4-ethoxyaniline
CID 14043930

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).