2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate

C15H19NO5S — CID 7950742

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H19NO5S/c1-15(2,3)10-13(17)21-9-8-16-14(18)11-6-4-5-7-12(11)22(16,19)20/h4-7H,8-10H2,1-3H3
InChIKeyRSESDXWNCNKMCU-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.81
Rot. Bonds4

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate (PubChem CID 7950742) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
PubChem CID7950742
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H19NO5S/c1-15(2,3)10-13(17)21-9-8-16-14(18)11-6-4-5-7-12(11)22(16,19)20/h4-7H,8-10H2,1-3H3
InChIKeyRSESDXWNCNKMCU-UHFFFAOYSA-N
XLogP1.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 8662263
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
CID 8909001
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide
CID 65248646
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667415
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
CID 8708061
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
CID 8663627

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate (CID 7950742) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate?
The InChIKey is RSESDXWNCNKMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-15(2,3)10-13(17)21-9-8-16-14(18)11-6-4-5-7-12(11)22(16,19)20/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate has a molecular weight of 325.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 7950742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).