tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate

C19H19NO5S — CID 118707404

IUPACtert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C19H19NO5S/c1-19(2,3)25-18(22)14-10-8-13(9-11-14)12-20-17(21)15-6-4-5-7-16(15)26(20,23)24/h4-11H,12H2,1-3H3
InChIKeyOJUZMCBPKYFUHK-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate

tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate (PubChem CID 118707404) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
PubChem CID118707404
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Nametert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C19H19NO5S/c1-19(2,3)25-18(22)14-10-8-13(9-11-14)12-20-17(21)15-6-4-5-7-16(15)26(20,23)24/h4-11H,12H2,1-3H3
InChIKeyOJUZMCBPKYFUHK-UHFFFAOYSA-N
XLogP2.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The IUPAC name of tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate (CID 118707404) is tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The InChIKey is OJUZMCBPKYFUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-19(2,3)25-18(22)14-10-8-13(9-11-14)12-20-17(21)15-6-4-5-7-16(15)26(20,23)24/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate has a molecular weight of 373.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate is sourced from PubChem (CID 118707404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).