cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C15H17NO5S — CID 70382073

IUPACcyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)OC1CCCCC1
InChIInChI=1S/C15H17NO5S/c17-14(21-11-6-2-1-3-7-11)10-16-15(18)12-8-4-5-9-13(12)22(16,19)20/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyIHBMNLOIDNCWDJ-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.71
Rot. Bonds3

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

cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 70382073) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID70382073
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Namecyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)OC1CCCCC1
InChIInChI=1S/C15H17NO5S/c17-14(21-11-6-2-1-3-7-11)10-16-15(18)12-8-4-5-9-13(12)22(16,19)20/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyIHBMNLOIDNCWDJ-UHFFFAOYSA-N
XLogP1.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 70382073) is cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2S1(=O)=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is IHBMNLOIDNCWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c17-14(21-11-6-2-1-3-7-11)10-16-15(18)12-8-4-5-9-13(12)22(16,19)20/h4-5,8-9,11H,1-3,6-7,10H2.
What are the key properties of cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 323.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 70382073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).