oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C14H15NO6S — CID 16619890

IUPACoxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC1CCCO1
InChIInChI=1S/C14H15NO6S/c16-13(21-9-10-4-3-7-20-10)8-15-14(17)11-5-1-2-6-12(11)22(15,18)19/h1-2,5-6,10H,3-4,7-9H2
InChIKeyWCZNGHXNUPXWEJ-UHFFFAOYSA-N
MW325.34 g/mol
LogP0.55
Rot. Bonds4

About oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 16619890) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID16619890
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Nameoxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC1CCCO1
InChIInChI=1S/C14H15NO6S/c16-13(21-9-10-4-3-7-20-10)8-15-14(17)11-5-1-2-6-12(11)22(15,18)19/h1-2,5-6,10H,3-4,7-9H2
InChIKeyWCZNGHXNUPXWEJ-UHFFFAOYSA-N
XLogP0.55
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide
CID 3163337
N-[1-(oxolan-2-yl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 51079408
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 46283201
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560366
oxan-2-ylmethyl 2-indol-1-ylacetate
CID 87044522
[(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92864386
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
oxolan-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61308884
2-(2-morpholin-4-yl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 736241
1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one
CID 24591731
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7382226

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 16619890) is oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is WCZNGHXNUPXWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S/c16-13(21-9-10-4-3-7-20-10)8-15-14(17)11-5-1-2-6-12(11)22(15,18)19/h1-2,5-6,10H,3-4,7-9H2.
What are the key properties of oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 325.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 16619890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).